(E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol

C12H22O — CID 135001166

IUPAC(E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol
SMILESC=C/C(=C\C(C)(C)C)[C@@H](O)C(C)C
InChIInChI=1S/C12H22O/c1-7-10(8-12(4,5)6)11(13)9(2)3/h7-9,11,13H,1H2,2-6H3/b10-8+/t11-/m0/s1
InChIKeyFHZXQEZRJLJVDO-UQSGXBNBSA-N
MW182.31 g/mol
LogP3.16
Rot. Bonds3

About (E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol

(E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol (PubChem CID 135001166) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol.

Molecular Properties

Compound Name(E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol
PubChem CID135001166
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol
SMILESC=C/C(=C\C(C)(C)C)[C@@H](O)C(C)C
InChIInChI=1S/C12H22O/c1-7-10(8-12(4,5)6)11(13)9(2)3/h7-9,11,13H,1H2,2-6H3/b10-8+/t11-/m0/s1
InChIKeyFHZXQEZRJLJVDO-UQSGXBNBSA-N
XLogP3.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol 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 (E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol?
The IUPAC name of (E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol (CID 135001166) is (E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol.
What is the SMILES notation for (E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol?
The canonical SMILES for (E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol is C=C/C(=C\C(C)(C)C)[C@@H](O)C(C)C.
What is the InChIKey of (E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol?
The InChIKey is FHZXQEZRJLJVDO-UQSGXBNBSA-N. The full InChI is InChI=1S/C12H22O/c1-7-10(8-12(4,5)6)11(13)9(2)3/h7-9,11,13H,1H2,2-6H3/b10-8+/t11-/m0/s1.
What are the key properties of (E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol?
(E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol has a molecular weight of 182.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-4-ethenyl-2,6,6-trimethylhept-4-en-3-ol is sourced from PubChem (CID 135001166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).