ethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate

C25H38O3 — CID 5365861

IUPACethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate
SMILESC=C(CC/C=C(\C)CCC=C(C)C)C1CC2(C(=O)OCC)CCC(=O)C1C2C
InChIInChI=1S/C25H38O3/c1-7-28-24(27)25-15-14-22(26)23(20(25)6)21(16-25)19(5)13-9-12-18(4)11-8-10-17(2)3/h10,12,20-21,23H,5,7-9,11,13-16H2,1-4,6H3/b18-12+
InChIKeyWHRHJALMHRRKND-LDADJPATSA-N
MW386.58 g/mol
LogP6.20
Rot. Bonds9

About ethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate

ethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate (PubChem CID 5365861) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is ethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate
PubChem CID5365861
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Nameethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate
SMILESC=C(CC/C=C(\C)CCC=C(C)C)C1CC2(C(=O)OCC)CCC(=O)C1C2C
InChIInChI=1S/C25H38O3/c1-7-28-24(27)25-15-14-22(26)23(20(25)6)21(16-25)19(5)13-9-12-18(4)11-8-10-17(2)3/h10,12,20-21,23H,5,7-9,11,13-16H2,1-4,6H3/b18-12+
InChIKeyWHRHJALMHRRKND-LDADJPATSA-N
XLogP6.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Coccinilactone A
CID 102596122
Stereinone H
CID 146684313
methyl (1R,2S)-1,3-dimethyl-2-[2-[(1R,5S)-6-methylidene-2-oxo-1-bicyclo[3.2.1]octanyl]ethyl]cyclohex-3-ene-1-carboxylate
CID 162912735
(2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one
CID 163022078
3-Acetoxy-4a-methyl-A-homo-B,19-dinor-3,4-secoandrost-9-en-17-one
CID 197524
Mulin-11,13-dien-20-oic acid etyl ester
CID 49773947
Mulin-11,13-dien-20-oic acid n-propyl ester
CID 49773948
Mulin-11,13-dien-20-oic acid n-butyl ester
CID 49773949
Mulin-11,13-dien-20-oic acid iso-propyl ester
CID 49773950
Mulin-11,13-dien-20-oic acid iso-butyl ester
CID 49773951
Mulin-11,13-dien-20-oic acid sec-butyl ester
CID 49773952
17-Acetoxy-mulin-9(11),13(14)-dien-20-oic acid n-propyl ester
CID 49773956

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of ethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate (CID 5365861) is ethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for ethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for ethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate is C=C(CC/C=C(\C)CCC=C(C)C)C1CC2(C(=O)OCC)CCC(=O)C1C2C.
What is the InChIKey of ethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is WHRHJALMHRRKND-LDADJPATSA-N. The full InChI is InChI=1S/C25H38O3/c1-7-28-24(27)25-15-14-22(26)23(20(25)6)21(16-25)19(5)13-9-12-18(4)11-8-10-17(2)3/h10,12,20-21,23H,5,7-9,11,13-16H2,1-4,6H3/b18-12+.
What are the key properties of ethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate?
ethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 386.58 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-8-methyl-4-oxobicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 5365861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).