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

C23H38O4 — CID 20587133

IUPAC2-cyclohexylpropan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCC(=O)OC(CC(=O)OC(C)(C)C1CCCCC1)C1CC2CC1C(C)C2C
InChIInChI=1S/C23H38O4/c1-14-15(2)19-11-17(14)12-20(19)21(26-16(3)24)13-22(25)27-23(4,5)18-9-7-6-8-10-18/h14-15,17-21H,6-13H2,1-5H3
InChIKeyMRZPGZCBSQPIDJ-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.14
Rot. Bonds6

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

2-cyclohexylpropan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 20587133) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID20587133
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name2-cyclohexylpropan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCC(=O)OC(CC(=O)OC(C)(C)C1CCCCC1)C1CC2CC1C(C)C2C
InChIInChI=1S/C23H38O4/c1-14-15(2)19-11-17(14)12-20(19)21(26-16(3)24)13-22(25)27-23(4,5)18-9-7-6-8-10-18/h14-15,17-21H,6-13H2,1-5H3
InChIKeyMRZPGZCBSQPIDJ-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-cyclohexylpropan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of 2-cyclohexylpropan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (CID 20587133) is 2-cyclohexylpropan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is CC(=O)OC(CC(=O)OC(C)(C)C1CCCCC1)C1CC2CC1C(C)C2C.
What is the InChIKey of 2-cyclohexylpropan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is MRZPGZCBSQPIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-14-15(2)19-11-17(14)12-20(19)21(26-16(3)24)13-22(25)27-23(4,5)18-9-7-6-8-10-18/h14-15,17-21H,6-13H2,1-5H3.
What are the key properties of 2-cyclohexylpropan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
2-cyclohexylpropan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 378.55 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 20587133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).