[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

C118H164O27 — CID 158049168

IUPAC[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
SMILESC.C.C.C.C.C.CC(COC(=O)c1ccccc1)OC(=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(OCCCOOC(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C27H38O6.C27H32O6.C24H26O6.C17H22O5.C17H22O4.6CH4/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;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;1-13(21-17(19)15-10-6-3-7-11-15)12-20-16(18)14-8-4-2-5-9-14;;;;;;/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;1-2,4-7,10-13,20-21H,3,8-9,14-17H2;1,3-4,8-9,15H,2,5-7,10-13H2;2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3;6*1H4
InChIKeyFJGRXVMMVOPEEN-UHFFFAOYSA-N
MW2014.58 g/mol
LogP25.36
Rot. Bonds40

About [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

[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 (PubChem CID 158049168) has the molecular formula C118H164O27 and a molecular weight of 2014.58 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-(cyclohexanecarbonyloxy)propyl benzoate;3-(cyclohexanecarbonylperoxy)propyl benzoate;methane.

Molecular Properties

Compound Name[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
PubChem CID158049168
Molecular FormulaC118H164O27
Molecular Weight2014.58 g/mol
Exact Mass2013.15
IUPAC Name[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
SMILESC.C.C.C.C.C.CC(COC(=O)c1ccccc1)OC(=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(OCCCOOC(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C27H38O6.C27H32O6.C24H26O6.C17H22O5.C17H22O4.6CH4/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;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;1-13(21-17(19)15-10-6-3-7-11-15)12-20-16(18)14-8-4-2-5-9-14;;;;;;/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;1-2,4-7,10-13,20-21H,3,8-9,14-17H2;1,3-4,8-9,15H,2,5-7,10-13H2;2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3;6*1H4
InChIKeyFJGRXVMMVOPEEN-UHFFFAOYSA-N
XLogP25.36
TPSA351.13 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds40
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002014.58
LogP ≤ 525.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

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'}

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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;2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;3-(cyclohexanecarbonylperoxy)propyl benzoate;2,3-dibenzoyloxypropyl benzoate;methane;1-phenylmethoxypropan-2-yl cyclohexanecarboperoxoate
CID 159643281
2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane
CID 158495538
2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 15607732
[2-(acetyloxymethyl)-2-(benzoyloxymethyl)butyl] benzoate;[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate;2,2-bis(acetyloxymethyl)butyl benzoate;2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate;2,2-bis(nonanoyloxymethyl)butyl nonanoate;[2-(cyclohexanecarbonyloxymethyl)-2-(hydroxymethyl)butyl] cyclohexanecarboxylate;2,3,4,5-tetrabenzoyloxypentyl benzoate;2,3,4,5-tetrakis(cyclohexanecarbonyloxy)pentyl cyclohexanecarboxylate
CID 158493925
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate
CID 20870650
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
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
3-O-[1-[3-[2,2-bis[(3-prop-2-enoxycarbonylbenzoyl)oxymethyl]butoxycarbonyl]benzoyl]oxypropan-2-yl] 1-O-ethyl benzene-1,3-dicarboxylate
CID 147228306
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
1-ethoxypropan-2-yl cyclohexanecarboxylate
CID 126603945

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-(cyclohexanecarbonyloxy)propyl benzoate;3-(cyclohexanecarbonylperoxy)propyl benzoate;methane?
The IUPAC name of [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) is [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.
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-(cyclohexanecarbonyloxy)propyl benzoate;3-(cyclohexanecarbonylperoxy)propyl benzoate;methane?
The canonical SMILES for [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 is C.C.C.C.C.C.CC(COC(=O)c1ccccc1)OC(=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(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-(cyclohexanecarbonyloxy)propyl benzoate;3-(cyclohexanecarbonylperoxy)propyl benzoate;methane?
The InChIKey is FJGRXVMMVOPEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O6.C27H32O6.C24H26O6.C17H22O5.C17H22O4.6CH4/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;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;1-13(21-17(19)15-10-6-3-7-11-15)12-20-16(18)14-8-4-2-5-9-14;;;;;;/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;1-2,4-7,10-13,20-21H,3,8-9,14-17H2;1,3-4,8-9,15H,2,5-7,10-13H2;2,4-5,8-9,13,15H,3,6-7,10-12H2,1H3;6*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-(cyclohexanecarbonyloxy)propyl benzoate;3-(cyclohexanecarbonylperoxy)propyl benzoate;methane?
[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 has a molecular weight of 2014.58 g/mol, XLogP of 25.36, 40 rotatable bonds, 0 hydrogen bond donors, and 27 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-(cyclohexanecarbonyloxy)propyl benzoate;3-(cyclohexanecarbonylperoxy)propyl benzoate;methane is sourced from PubChem (CID 158049168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).