[2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate

C38H62O9 — CID 140775011

IUPAC[2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate
SMILESCCC(COCC(CC)(COC(=O)C1CCCCC1)OC(=O)C1CCCCC1)(COC(=O)C1CCCCC1)OC(=O)C1CCCCC1
InChIInChI=1S/C38H62O9/c1-3-37(46-35(41)31-21-13-7-14-22-31,27-44-33(39)29-17-9-5-10-18-29)25-43-26-38(4-2,47-36(42)32-23-15-8-16-24-32)28-45-34(40)30-19-11-6-12-20-30/h29-32H,3-28H2,1-2H3
InChIKeyJLPNIKTYEWZYMY-UHFFFAOYSA-N
MW662.91 g/mol
LogP7.79
Rot. Bonds16

About [2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate

[2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate (PubChem CID 140775011) has the molecular formula C38H62O9 and a molecular weight of 662.91 g/mol. Its IUPAC name is [2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate
PubChem CID140775011
Molecular FormulaC38H62O9
Molecular Weight662.91 g/mol
Exact Mass662.44
IUPAC Name[2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate
SMILESCCC(COCC(CC)(COC(=O)C1CCCCC1)OC(=O)C1CCCCC1)(COC(=O)C1CCCCC1)OC(=O)C1CCCCC1
InChIInChI=1S/C38H62O9/c1-3-37(46-35(41)31-21-13-7-14-22-31,27-44-33(39)29-17-9-5-10-18-29)25-43-26-38(4-2,47-36(42)32-23-15-8-16-24-32)28-45-34(40)30-19-11-6-12-20-30/h29-32H,3-28H2,1-2H3
InChIKeyJLPNIKTYEWZYMY-UHFFFAOYSA-N
XLogP7.79
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.91
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 15607732
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate
CID 20870650
(2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate
CID 175142808
tert-butyl cyclododecanecarboxylate
CID 154013086
[2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate
CID 23158847
2-propoxyethyl cyclohexanecarboxylate
CID 66700127
(3-amino-2,2-difluoropropyl) cyclohexanecarboxylate
CID 157087017
[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate
CID 129190167
[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate
CID 121403018
[3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate
CID 23550610
2-(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 71034166

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate?
The IUPAC name of [2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate (CID 140775011) is [2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate is CCC(COCC(CC)(COC(=O)C1CCCCC1)OC(=O)C1CCCCC1)(COC(=O)C1CCCCC1)OC(=O)C1CCCCC1.
What is the InChIKey of [2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate?
The InChIKey is JLPNIKTYEWZYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O9/c1-3-37(46-35(41)31-21-13-7-14-22-31,27-44-33(39)29-17-9-5-10-18-29)25-43-26-38(4-2,47-36(42)32-23-15-8-16-24-32)28-45-34(40)30-19-11-6-12-20-30/h29-32H,3-28H2,1-2H3.
What are the key properties of [2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate?
[2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate has a molecular weight of 662.91 g/mol, XLogP of 7.79, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate is sourced from PubChem (CID 140775011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).