3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene

C27H46O — CID 161369183

IUPAC3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene
SMILESC/C(=C\CCc1ccoc1)CC(C)C.CC1=CCC[C@H](C)[C@]1(C)CC(C)(C)C
InChIInChI=1S/C14H26.C13H20O/c1-11-8-7-9-12(2)14(11,6)10-13(3,4)5;1-11(2)9-12(3)5-4-6-13-7-8-14-10-13/h8,12H,7,9-10H2,1-6H3;5,7-8,10-11H,4,6,9H2,1-3H3/b;12-5+/t12-,14+;/m0./s1
InChIKeyVQFSQRQEVNAGNX-SKUFNFPBSA-N
MW386.66 g/mol
LogP9.01
Rot. Bonds6

About 3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene

3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene (PubChem CID 161369183) has the molecular formula C27H46O and a molecular weight of 386.66 g/mol. Its IUPAC name is 3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene.

Molecular Properties

Compound Name3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene
PubChem CID161369183
Molecular FormulaC27H46O
Molecular Weight386.66 g/mol
Exact Mass386.35
IUPAC Name3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene
SMILESC/C(=C\CCc1ccoc1)CC(C)C.CC1=CCC[C@H](C)[C@]1(C)CC(C)(C)C
InChIInChI=1S/C14H26.C13H20O/c1-11-8-7-9-12(2)14(11,6)10-13(3,4)5;1-11(2)9-12(3)5-4-6-13-7-8-14-10-13/h8,12H,7,9-10H2,1-6H3;5,7-8,10-11H,4,6,9H2,1-3H3/b;12-5+/t12-,14+;/m0./s1
InChIKeyVQFSQRQEVNAGNX-SKUFNFPBSA-N
XLogP9.01
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene 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

[2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate
CID 163036421
3-[4-methyl-6-(2,2,6-trimethylcyclohexylidene)hex-3-enyl]furan
CID 73196075
3-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15-tetraenyl)furan
CID 123833340
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
CID 5316534
(6E,10S,14E)-17-(furan-3-yl)-2,6,10,14-tetramethylheptadeca-6,14-diene-4,12-dione
CID 11280638
(6S,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-ol
CID 163005288
3-[2-[(1R,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]furan
CID 132987739
(4R)-3-[6-(furan-3-yl)-3-methylhex-3-enyl]-2-methyl-4-propan-2-ylcyclopent-2-en-1-one
CID 162930245
3-[4,8-dimethyl-10-(1,2,6-trimethylcyclohex-2-en-1-yl)deca-3,7-dienyl]-2H-furan-5-one
CID 85146845
3-[6-(2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]furan
CID 72726849
(3S)-5-[(1R,6R)-1,6-dimethyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]-3-methylpent-1-en-3-ol
CID 162955836
3-(4,8,12,16-tetramethylhenicosa-3,7,11,15,19-pentaenyl)furan
CID 123177359

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene?
The IUPAC name of 3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene (CID 161369183) is 3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene.
What is the SMILES notation for 3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene?
The canonical SMILES for 3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene is C/C(=C\CCc1ccoc1)CC(C)C.CC1=CCC[C@H](C)[C@]1(C)CC(C)(C)C.
What is the InChIKey of 3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene?
The InChIKey is VQFSQRQEVNAGNX-SKUFNFPBSA-N. The full InChI is InChI=1S/C14H26.C13H20O/c1-11-8-7-9-12(2)14(11,6)10-13(3,4)5;1-11(2)9-12(3)5-4-6-13-7-8-14-10-13/h8,12H,7,9-10H2,1-6H3;5,7-8,10-11H,4,6,9H2,1-3H3/b;12-5+/t12-,14+;/m0./s1.
What are the key properties of 3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene?
3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene has a molecular weight of 386.66 g/mol, XLogP of 9.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4,6-dimethylhept-3-enyl]furan;(5S,6S)-6-(2,2-dimethylpropyl)-1,5,6-trimethylcyclohexene is sourced from PubChem (CID 161369183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).