(3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one

C11H18O2 — CID 162414696

IUPAC(3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCC1OC(=O)CCC/C=C\C[C@@H]1C
InChIInChI=1S/C11H18O2/c1-9-7-5-3-4-6-8-11(12)13-10(9)2/h3,5,9-10H,4,6-8H2,1-2H3/b5-3-/t9-,10?/m0/s1
InChIKeyFNFIJZHQJNRPNA-CUGTYAQZSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds

About (3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one

(3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 162414696) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID162414696
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCC1OC(=O)CCC/C=C\C[C@@H]1C
InChIInChI=1S/C11H18O2/c1-9-7-5-3-4-6-8-11(12)13-10(9)2/h3,5,9-10H,4,6-8H2,1-2H3/b5-3-/t9-,10?/m0/s1
InChIKeyFNFIJZHQJNRPNA-CUGTYAQZSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one 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

Hex-3-enyl 2-ethylbutanoate
CID 6366381
3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
2-Cyclopentene-1-acetic acid, 2-ethylbutyl ester
CID 21149847
3-Cyclohexene-1-carboxylic acid, 2-ethylhexyl ester
CID 112639
Ethyl 3-Cyclopentene-1-carboxylate
CID 5314991
Butyl cyclohex-3-ene-1-carboxylate
CID 3015950
(Z)-5-Decenyl 3-methylbutanoate
CID 15693827
Isopropyl (e)-7-methyl-4-octenoate
CID 164576917
Ethyl (e)-7-methyl-4-nonenoate
CID 164576919
Isopropyl (e)-7-methyl-4-nonenoate
CID 164576926
Siglure
CID 164964
Butanoic acid, 2-ethyl-, 3-hexenyl ester, (Z)-
CID 20836301

Frequently Asked Questions

What is the IUPAC name of (3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 162414696) is (3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one is CC1OC(=O)CCC/C=C\C[C@@H]1C.
What is the InChIKey of (3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is FNFIJZHQJNRPNA-CUGTYAQZSA-N. The full InChI is InChI=1S/C11H18O2/c1-9-7-5-3-4-6-8-11(12)13-10(9)2/h3,5,9-10H,4,6-8H2,1-2H3/b5-3-/t9-,10?/m0/s1.
What are the key properties of (3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 182.26 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5Z)-2,3-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 162414696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).