3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one

C20H30O2 — CID 10017824

IUPAC3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one
SMILESC=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C20H30O2/c1-15(7-5-9-17-13-19(21)22-14-17)10-11-18-16(2)8-6-12-20(18,3)4/h7,13,18H,2,5-6,8-12,14H2,1,3-4H3/b15-7+/t18-/m1/s1
InChIKeyXFEMAWVCSOBMBK-YLRAASNFSA-N
MW302.46 g/mol
LogP5.36
Rot. Bonds6

About 3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one

3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one (PubChem CID 10017824) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one
PubChem CID10017824
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one
SMILESC=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C20H30O2/c1-15(7-5-9-17-13-19(21)22-14-17)10-11-18-16(2)8-6-12-20(18,3)4/h7,13,18H,2,5-6,8-12,14H2,1,3-4H3/b15-7+/t18-/m1/s1
InChIKeyXFEMAWVCSOBMBK-YLRAASNFSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one 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 3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one?
The IUPAC name of 3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one (CID 10017824) is 3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one?
The canonical SMILES for 3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one is C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CCC1=CC(=O)OC1.
What is the InChIKey of 3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one?
The InChIKey is XFEMAWVCSOBMBK-YLRAASNFSA-N. The full InChI is InChI=1S/C20H30O2/c1-15(7-5-9-17-13-19(21)22-14-17)10-11-18-16(2)8-6-12-20(18,3)4/h7,13,18H,2,5-6,8-12,14H2,1,3-4H3/b15-7+/t18-/m1/s1.
What are the key properties of 3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one?
3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one has a molecular weight of 302.46 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2H-furan-5-one is sourced from PubChem (CID 10017824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).