[(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate

C25H46O2 — CID 54056254

IUPAC[(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCC1CCC(C2CCC(C(=O)OC[C@H](C)CC)CC2)CC1
InChIInChI=1S/C25H46O2/c1-4-6-7-8-9-10-21-11-13-22(14-12-21)23-15-17-24(18-16-23)25(26)27-19-20(3)5-2/h20-24H,4-19H2,1-3H3/t20-,21?,22?,23?,24?/m1/s1
InChIKeyLWLWZPBOIOUFHC-AZQVTIPCSA-N
MW378.64 g/mol
LogP7.55
Rot. Bonds11

About [(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate

[(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 54056254) has the molecular formula C25H46O2 and a molecular weight of 378.64 g/mol. Its IUPAC name is [(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID54056254
Molecular FormulaC25H46O2
Molecular Weight378.64 g/mol
Exact Mass378.35
IUPAC Name[(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCC1CCC(C2CCC(C(=O)OC[C@H](C)CC)CC2)CC1
InChIInChI=1S/C25H46O2/c1-4-6-7-8-9-10-21-11-13-22(14-12-21)23-15-17-24(18-16-23)25(26)27-19-20(3)5-2/h20-24H,4-19H2,1-3H3/t20-,21?,22?,23?,24?/m1/s1
InChIKeyLWLWZPBOIOUFHC-AZQVTIPCSA-N
XLogP7.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 59307257
[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18604859
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
[2-cyclohexyl-2-[[4-(4-pentylcyclohexyl)cyclohexyl]methylperoxy]ethyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23399389
[4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334679
propan-2-yl 4-butylcyclohexane-1-carboxylate
CID 60643355
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate (CID 54056254) is [(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate is CCCCCCCC1CCC(C2CCC(C(=O)OC[C@H](C)CC)CC2)CC1.
What is the InChIKey of [(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is LWLWZPBOIOUFHC-AZQVTIPCSA-N. The full InChI is InChI=1S/C25H46O2/c1-4-6-7-8-9-10-21-11-13-22(14-12-21)23-15-17-24(18-16-23)25(26)27-19-20(3)5-2/h20-24H,4-19H2,1-3H3/t20-,21?,22?,23?,24?/m1/s1.
What are the key properties of [(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate?
[(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 378.64 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54056254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).