2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane

C52H74O12 — CID 158495538

IUPAC2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane
SMILESC.C.C.C.O=C(OCC(COC(=O)C1CCCCC1)OC(=O)C1CCCCC1)C1CCCCC1.O=C(OCC(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H38O6.C24H20O6.4CH4/c2*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;;;;/h18-21H,1-17H2;1-15,21H,16-17H2;4*1H4
InChIKeyHJFXDPBUAIAKND-UHFFFAOYSA-N
MW891.15 g/mol
LogP11.20
Rot. Bonds16

About 2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane

2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane (PubChem CID 158495538) has the molecular formula C52H74O12 and a molecular weight of 891.15 g/mol. Its IUPAC name is 2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane.

Molecular Properties

Compound Name2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane
PubChem CID158495538
Molecular FormulaC52H74O12
Molecular Weight891.15 g/mol
Exact Mass890.52
IUPAC Name2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane
SMILESC.C.C.C.O=C(OCC(COC(=O)C1CCCCC1)OC(=O)C1CCCCC1)C1CCCCC1.O=C(OCC(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H38O6.C24H20O6.4CH4/c2*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;;;;/h18-21H,1-17H2;1-15,21H,16-17H2;4*1H4
InChIKeyHJFXDPBUAIAKND-UHFFFAOYSA-N
XLogP11.20
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.15
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-(cyclohexanecarbonyloxy)propyl benzoate;3-(cyclohexanecarbonylperoxy)propyl benzoate;methane
CID 158049168
[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
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
(2-bromo-2-cyclohexylethyl) benzoate
CID 71513047
benzhydryl cyclohexanecarboxylate
CID 11254888
(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
[(2S)-2-benzoyloxy-3-(2,3,4,5,6-pentafluorophenyl)propyl] benzoate
CID 92836325
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
CID 45108743
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane?
The IUPAC name of 2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane (CID 158495538) is 2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane.
What is the SMILES notation for 2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane?
The canonical SMILES for 2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane is C.C.C.C.O=C(OCC(COC(=O)C1CCCCC1)OC(=O)C1CCCCC1)C1CCCCC1.O=C(OCC(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane?
The InChIKey is HJFXDPBUAIAKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6.C24H20O6.4CH4/c2*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;;;;/h18-21H,1-17H2;1-15,21H,16-17H2;4*1H4.
What are the key properties of 2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane?
2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane has a molecular weight of 891.15 g/mol, XLogP of 11.20, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(cyclohexanecarbonyloxy)propyl cyclohexanecarboxylate;2,3-dibenzoyloxypropyl benzoate;methane is sourced from PubChem (CID 158495538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).