(1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H30O4 — CID 22967724

IUPAC(1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)CC1(C(=O)OC2(C(C)C)CCCCC2)CC2C=CC1C2
InChIInChI=1S/C20H30O4/c1-14(2)20(9-5-4-6-10-20)24-18(22)19(13-17(21)23-3)12-15-7-8-16(19)11-15/h7-8,14-16H,4-6,9-13H2,1-3H3
InChIKeyVHQSNAZZCPAXPR-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.03
Rot. Bonds5

About (1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22967724) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22967724
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)CC1(C(=O)OC2(C(C)C)CCCCC2)CC2C=CC1C2
InChIInChI=1S/C20H30O4/c1-14(2)20(9-5-4-6-10-20)24-18(22)19(13-17(21)23-3)12-15-7-8-16(19)11-15/h7-8,14-16H,4-6,9-13H2,1-3H3
InChIKeyVHQSNAZZCPAXPR-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate 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 (1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22967724) is (1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)CC1(C(=O)OC2(C(C)C)CCCCC2)CC2C=CC1C2.
What is the InChIKey of (1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is VHQSNAZZCPAXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-14(2)20(9-5-4-6-10-20)24-18(22)19(13-17(21)23-3)12-15-7-8-16(19)11-15/h7-8,14-16H,4-6,9-13H2,1-3H3.
What are the key properties of (1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylcyclohexyl) 2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22967724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).