[3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate

C170H240O39 — CID 159643281

IUPAC[3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate
SMILESC.C.C.C.C.C.C.C.C.C.CC(COCc1ccccc1)OOC(=O)C1CCCCC1.CCC(COC(=O)c1ccccc1)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1.CCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)C1CCCCC1.O=C(OCC(COC(=O)C1CCCCC1)OC(=O)C1CCCCC1)C1CCCCC1.O=C(OCC(COC(=O)c1ccccc1)OC(=O)C1CCCCC1)c1ccccc1.O=C(OCC(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1.O=C(OCCCOOC(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C27H38O6.C27H32O6.C24H38O6.C24H26O6.C24H20O6.C17H22O5.C17H24O4.10CH4/c2*1-2-27(18-31-24(28)21-12-6-3-7-13-21,19-32-25(29)22-14-8-4-9-15-22)20-33-26(30)23-16-10-5-11-17-23;3*25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19;18-16(14-8-3-1-4-9-14)20-12-7-13-21-22-17(19)15-10-5-2-6-11-15;1-14(12-19-13-15-8-4-2-5-9-15)20-21-17(18)16-10-6-3-7-11-16;;;;;;;;;;/h3,6-7,12-13,22-23H,2,4-5,8-11,14-20H2,1H3;3-4,6-9,12-15,23H,2,5,10-11,16-20H2,1H3;18-21H,1-17H2;1-2,4-7,10-13,20-21H,3,8-9,14-17H2;1-15,21H,16-17H2;1,3-4,8-9,15H,2,5-7,10-13H2;2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3;10*1H4
InChIKeyMQQDGZMHYQZMAG-UHFFFAOYSA-N
MW2907.75 g/mol
LogP36.85
Rot. Bonds58

About [3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate

[3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate (PubChem CID 159643281) has the molecular formula C170H240O39 and a molecular weight of 2907.75 g/mol. Its IUPAC name is [3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate.

Molecular Properties

Compound Name[3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate
PubChem CID159643281
Molecular FormulaC170H240O39
Molecular Weight2907.75 g/mol
Exact Mass2905.68
IUPAC Name[3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate
SMILESC.C.C.C.C.C.C.C.C.C.CC(COCc1ccccc1)OOC(=O)C1CCCCC1.CCC(COC(=O)c1ccccc1)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1.CCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)C1CCCCC1.O=C(OCC(COC(=O)C1CCCCC1)OC(=O)C1CCCCC1)C1CCCCC1.O=C(OCC(COC(=O)c1ccccc1)OC(=O)C1CCCCC1)c1ccccc1.O=C(OCC(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1.O=C(OCCCOOC(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C27H38O6.C27H32O6.C24H38O6.C24H26O6.C24H20O6.C17H22O5.C17H24O4.10CH4/c2*1-2-27(18-31-24(28)21-12-6-3-7-13-21,19-32-25(29)22-14-8-4-9-15-22)20-33-26(30)23-16-10-5-11-17-23;3*25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19;18-16(14-8-3-1-4-9-14)20-12-7-13-21-22-17(19)15-10-5-2-6-11-15;1-14(12-19-13-15-8-4-2-5-9-15)20-21-17(18)16-10-6-3-7-11-16;;;;;;;;;;/h3,6-7,12-13,22-23H,2,4-5,8-11,14-20H2,1H3;3-4,6-9,12-15,23H,2,5,10-11,16-20H2,1H3;18-21H,1-17H2;1-2,4-7,10-13,20-21H,3,8-9,14-17H2;1-15,21H,16-17H2;1,3-4,8-9,15H,2,5-7,10-13H2;2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3;10*1H4
InChIKeyMQQDGZMHYQZMAG-UHFFFAOYSA-N
XLogP36.85
TPSA501.09 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds58
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002907.75
LogP ≤ 536.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate with MolForge

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Related Compounds

[3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2-(cyclohexanecarbonylperoxy)propyl benzoate;3-(cyclohexanecarbonylperoxy)propyl benzoate;methane
CID 160773066
[3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2-(cyclohexanecarbonyloxy)propyl benzoate;3-(cyclohexanecarbonylperoxy)propyl benzoate;methane
CID 158049168
2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane
CID 158495538
2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 15607732
2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
2-(2-benzoyloxyacetyl)oxyethyl-trimethylazanium;tetrakis(2-benzoyloxyethyl(trimethyl)azanium);butane;2-[2-(cyclohexanecarbonyloxy)acetyl]oxyethyl-trimethylazanium;2,2-dimethylpropane;2-methylpropane;pentane
CID 161482053
(2-bromo-2-cyclohexylethyl) benzoate
CID 71513047
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
[(2R)-1-butoxypropan-2-yl] 4-phenylmethoxybenzoate
CID 139696533
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate?
The IUPAC name of [3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate (CID 159643281) is [3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate.
What is the SMILES notation for [3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate?
The canonical SMILES for [3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate is C.C.C.C.C.C.C.C.C.C.CC(COCc1ccccc1)OOC(=O)C1CCCCC1.CCC(COC(=O)c1ccccc1)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1.CCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)C1CCCCC1.O=C(OCC(COC(=O)C1CCCCC1)OC(=O)C1CCCCC1)C1CCCCC1.O=C(OCC(COC(=O)c1ccccc1)OC(=O)C1CCCCC1)c1ccccc1.O=C(OCC(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1.O=C(OCCCOOC(=O)C1CCCCC1)c1ccccc1.
What is the InChIKey of [3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate?
The InChIKey is MQQDGZMHYQZMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O6.C27H32O6.C24H38O6.C24H26O6.C24H20O6.C17H22O5.C17H24O4.10CH4/c2*1-2-27(18-31-24(28)21-12-6-3-7-13-21,19-32-25(29)22-14-8-4-9-15-22)20-33-26(30)23-16-10-5-11-17-23;3*25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19;18-16(14-8-3-1-4-9-14)20-12-7-13-21-22-17(19)15-10-5-2-6-11-15;1-14(12-19-13-15-8-4-2-5-9-15)20-21-17(18)16-10-6-3-7-11-16;;;;;;;;;;/h3,6-7,12-13,22-23H,2,4-5,8-11,14-20H2,1H3;3-4,6-9,12-15,23H,2,5,10-11,16-20H2,1H3;18-21H,1-17H2;1-2,4-7,10-13,20-21H,3,8-9,14-17H2;1-15,21H,16-17H2;1,3-4,8-9,15H,2,5-7,10-13H2;2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3;10*1H4.
What are the key properties of [3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate?
[3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate has a molecular weight of 2907.75 g/mol, XLogP of 36.85, 58 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-2-(cyclohexanecarbonyloxy)propyl] benzoate;[2-(benzoyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl benzoate;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate is sourced from PubChem (CID 159643281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).