(3E)-3-ethylhexa-1,3,5-triene-2,4-diol

C8H12O2 — CID 143774881

IUPAC(3E)-3-ethylhexa-1,3,5-triene-2,4-diol
SMILESC=C/C(O)=C(/CC)C(=C)O
InChIInChI=1S/C8H12O2/c1-4-7(6(3)9)8(10)5-2/h5,9-10H,2-4H2,1H3/b8-7+
InChIKeyIDNKNJAJTJBOQH-BQYQJAHWSA-N
MW140.18 g/mol
LogP2.47
Rot. Bonds3

About (3E)-3-ethylhexa-1,3,5-triene-2,4-diol

(3E)-3-ethylhexa-1,3,5-triene-2,4-diol (PubChem CID 143774881) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (3E)-3-ethylhexa-1,3,5-triene-2,4-diol.

Molecular Properties

Compound Name(3E)-3-ethylhexa-1,3,5-triene-2,4-diol
PubChem CID143774881
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(3E)-3-ethylhexa-1,3,5-triene-2,4-diol
SMILESC=C/C(O)=C(/CC)C(=C)O
InChIInChI=1S/C8H12O2/c1-4-7(6(3)9)8(10)5-2/h5,9-10H,2-4H2,1H3/b8-7+
InChIKeyIDNKNJAJTJBOQH-BQYQJAHWSA-N
XLogP2.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-3-ethylhexa-1,3,5-triene-2,4-diol 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-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene
CID 173437307
3-methylidenepent-1-ene
CID 18850
hepta-1,3-diene-3,4-diol
CID 140987988
2-methylbuta-1,3-diene;2-methylbut-1-ene
CID 160626231
(3E)-4-(butan-2-ylideneamino)penta-1,3-dien-3-ol
CID 142201906
(3Z)-4-ethyl-2-fluorohexa-1,3,5-triene
CID 142052803
(E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid
CID 175234887
(3Z)-hepta-1,3-dien-3-ol
CID 102117961
3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene
CID 141197740
buta-1,3-diene;propanoic acid
CID 175603482
ethanol;prop-2-enoic acid
CID 159350313
but-1-ene;2-methylbut-1-ene
CID 90770104

Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethylhexa-1,3,5-triene-2,4-diol?
The IUPAC name of (3E)-3-ethylhexa-1,3,5-triene-2,4-diol (CID 143774881) is (3E)-3-ethylhexa-1,3,5-triene-2,4-diol.
What is the SMILES notation for (3E)-3-ethylhexa-1,3,5-triene-2,4-diol?
The canonical SMILES for (3E)-3-ethylhexa-1,3,5-triene-2,4-diol is C=C/C(O)=C(/CC)C(=C)O.
What is the InChIKey of (3E)-3-ethylhexa-1,3,5-triene-2,4-diol?
The InChIKey is IDNKNJAJTJBOQH-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-7(6(3)9)8(10)5-2/h5,9-10H,2-4H2,1H3/b8-7+.
What are the key properties of (3E)-3-ethylhexa-1,3,5-triene-2,4-diol?
(3E)-3-ethylhexa-1,3,5-triene-2,4-diol has a molecular weight of 140.18 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylhexa-1,3,5-triene-2,4-diol is sourced from PubChem (CID 143774881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).