2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate

C27H44O6 — CID 15607732

IUPAC2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
SMILESCCC(COC(=O)C1CCCCC1)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1
InChIInChI=1S/C27H44O6/c1-2-27(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/h21-23H,2-20H2,1H3
InChIKeyHUTFTTCPAJRAGQ-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.75
Rot. Bonds10

About 2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate

2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate (PubChem CID 15607732) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is 2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
PubChem CID15607732
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
SMILESCCC(COC(=O)C1CCCCC1)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1
InChIInChI=1S/C27H44O6/c1-2-27(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/h21-23H,2-20H2,1H3
InChIKeyHUTFTTCPAJRAGQ-UHFFFAOYSA-N
XLogP5.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate
CID 20870650
[2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate
CID 23158847
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate
CID 170682343
(2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate
CID 175142808
[2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate
CID 140775011
[3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate
CID 23550610
(3-amino-2,2-difluoropropyl) cyclohexanecarboxylate
CID 157087017
[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate
CID 121403018
2-(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 71034166
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
ethyl cyclobutanecarboxylate;formic acid
CID 158508137

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate?
The IUPAC name of 2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate (CID 15607732) is 2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate.
What is the SMILES notation for 2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate?
The canonical SMILES for 2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate is CCC(COC(=O)C1CCCCC1)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1.
What is the InChIKey of 2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate?
The InChIKey is HUTFTTCPAJRAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O6/c1-2-27(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/h21-23H,2-20H2,1H3.
What are the key properties of 2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate?
2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate has a molecular weight of 464.64 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate is sourced from PubChem (CID 15607732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).