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

C25H40O4 — CID 20587134

IUPAC(1-cyclohexylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCC(=O)OC(CC(=O)OC1(C2CCCCC2)CCCC1)C1CC2CC1C(C)C2C
InChIInChI=1S/C25H40O4/c1-16-17(2)21-13-19(16)14-22(21)23(28-18(3)26)15-24(27)29-25(11-7-8-12-25)20-9-5-4-6-10-20/h16-17,19-23H,4-15H2,1-3H3
InChIKeyNMDHGLISEBZNRT-UHFFFAOYSA-N
MW404.59 g/mol
LogP5.67
Rot. Bonds6

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

(1-cyclohexylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 20587134) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (1-cyclohexylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Name(1-cyclohexylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID20587134
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(1-cyclohexylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCC(=O)OC(CC(=O)OC1(C2CCCCC2)CCCC1)C1CC2CC1C(C)C2C
InChIInChI=1S/C25H40O4/c1-16-17(2)21-13-19(16)14-22(21)23(28-18(3)26)15-24(27)29-25(11-7-8-12-25)20-9-5-4-6-10-20/h16-17,19-23H,4-15H2,1-3H3
InChIKeyNMDHGLISEBZNRT-UHFFFAOYSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-cyclohexylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of (1-cyclohexylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (CID 20587134) is (1-cyclohexylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for (1-cyclohexylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for (1-cyclohexylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is CC(=O)OC(CC(=O)OC1(C2CCCCC2)CCCC1)C1CC2CC1C(C)C2C.
What is the InChIKey of (1-cyclohexylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is NMDHGLISEBZNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-16-17(2)21-13-19(16)14-22(21)23(28-18(3)26)15-24(27)29-25(11-7-8-12-25)20-9-5-4-6-10-20/h16-17,19-23H,4-15H2,1-3H3.
What are the key properties of (1-cyclohexylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
(1-cyclohexylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 404.59 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexylcyclopentyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 20587134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).