(1-cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate

C24H40O3 — CID 18336201

IUPAC(1-cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
SMILESCC1C2CC(C1C)C(C(C)(O)CC(=O)OC1(C3CCCCC3)CCCC1)C2
InChIInChI=1S/C24H40O3/c1-16-17(2)20-13-18(16)14-21(20)23(3,26)15-22(25)27-24(11-7-8-12-24)19-9-5-4-6-10-19/h16-21,26H,4-15H2,1-3H3
InChIKeyXRPOXWHNCGSFDQ-UHFFFAOYSA-N
MW376.58 g/mol
LogP5.49
Rot. Bonds5

About (1-cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate

(1-cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate (PubChem CID 18336201) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (1-cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate.

Molecular Properties

Compound Name(1-cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
PubChem CID18336201
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name(1-cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
SMILESCC1C2CC(C1C)C(C(C)(O)CC(=O)OC1(C3CCCCC3)CCCC1)C2
InChIInChI=1S/C24H40O3/c1-16-17(2)20-13-18(16)14-21(20)23(3,26)15-22(25)27-24(11-7-8-12-24)19-9-5-4-6-10-19/h16-21,26H,4-15H2,1-3H3
InChIKeyXRPOXWHNCGSFDQ-UHFFFAOYSA-N
XLogP5.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The IUPAC name of (1-cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate (CID 18336201) is (1-cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate.
What is the SMILES notation for (1-cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The canonical SMILES for (1-cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate is CC1C2CC(C1C)C(C(C)(O)CC(=O)OC1(C3CCCCC3)CCCC1)C2.
What is the InChIKey of (1-cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The InChIKey is XRPOXWHNCGSFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-16-17(2)20-13-18(16)14-21(20)23(3,26)15-22(25)27-24(11-7-8-12-24)19-9-5-4-6-10-19/h16-21,26H,4-15H2,1-3H3.
What are the key properties of (1-cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
(1-cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate has a molecular weight of 376.58 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate is sourced from PubChem (CID 18336201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).