(3E)-2,4,5-trimethylhexa-1,3-dien-3-ol

C9H16O — CID 144743244

IUPAC(3E)-2,4,5-trimethylhexa-1,3-dien-3-ol
SMILESC=C(C)/C(O)=C(/C)C(C)C
InChIInChI=1S/C9H16O/c1-6(2)8(5)9(10)7(3)4/h6,10H,3H2,1-2,4-5H3/b9-8+
InChIKeyPCAFXZDUZISSON-CMDGGOBGSA-N
MW140.23 g/mol
LogP3.05
Rot. Bonds2

About (3E)-2,4,5-trimethylhexa-1,3-dien-3-ol

(3E)-2,4,5-trimethylhexa-1,3-dien-3-ol (PubChem CID 144743244) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (3E)-2,4,5-trimethylhexa-1,3-dien-3-ol.

Molecular Properties

Compound Name(3E)-2,4,5-trimethylhexa-1,3-dien-3-ol
PubChem CID144743244
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(3E)-2,4,5-trimethylhexa-1,3-dien-3-ol
SMILESC=C(C)/C(O)=C(/C)C(C)C
InChIInChI=1S/C9H16O/c1-6(2)8(5)9(10)7(3)4/h6,10H,3H2,1-2,4-5H3/b9-8+
InChIKeyPCAFXZDUZISSON-CMDGGOBGSA-N
XLogP3.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-2,4,5-trimethylhexa-1,3-dien-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

Related Compounds

methane;(Z)-2,3,4,5-tetramethylhex-3-ene;(E)-2,3,4,5-tetramethylhex-3-ene
CID 161097810
2,3,4-trimethylpent-2-ene
CID 11270
acetic acid;3-methylbut-1-en-2-ol
CID 71446576
CID 101067560
CID 101067560
2,3-dimethylbutane;bis(2,3-dimethylbut-1-ene)
CID 158413804
2,3,4,5,6,7,8,9,10,11-decamethyldodeca-3,6,9-triene
CID 123882095
(E)-2,4,5-trimethyl-N-prop-1-en-2-ylhex-3-en-3-amine
CID 134512056
(E)-3,4-dimethyl-2-prop-1-en-2-ylpent-2-en-1-imine
CID 166998459
(3Z)-4,5-dibromo-2-methylhexa-1,3,5-trien-3-ol
CID 143978789
(Z)-2,3,4-trimethylpent-2-enoic acid
CID 59976239
(Z)-3,4-dimethylpent-2-ene-2-thiol
CID 176996545
(3E)-3,4-dimethylhexa-1,3-dien-2-ol;ethane;2,3,4-trimethylpent-2-ene
CID 144527339

Frequently Asked Questions

What is the IUPAC name of (3E)-2,4,5-trimethylhexa-1,3-dien-3-ol?
The IUPAC name of (3E)-2,4,5-trimethylhexa-1,3-dien-3-ol (CID 144743244) is (3E)-2,4,5-trimethylhexa-1,3-dien-3-ol.
What is the SMILES notation for (3E)-2,4,5-trimethylhexa-1,3-dien-3-ol?
The canonical SMILES for (3E)-2,4,5-trimethylhexa-1,3-dien-3-ol is C=C(C)/C(O)=C(/C)C(C)C.
What is the InChIKey of (3E)-2,4,5-trimethylhexa-1,3-dien-3-ol?
The InChIKey is PCAFXZDUZISSON-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H16O/c1-6(2)8(5)9(10)7(3)4/h6,10H,3H2,1-2,4-5H3/b9-8+.
What are the key properties of (3E)-2,4,5-trimethylhexa-1,3-dien-3-ol?
(3E)-2,4,5-trimethylhexa-1,3-dien-3-ol has a molecular weight of 140.23 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,4,5-trimethylhexa-1,3-dien-3-ol is sourced from PubChem (CID 144743244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).