ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol

C9H16O2 — CID 143687304

IUPACethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol
SMILESC=C(O)/C=C(/O)C(=C)C.CC
InChIInChI=1S/C7H10O2.C2H6/c1-5(2)7(9)4-6(3)8;1-2/h4,8-9H,1,3H2,2H3;1-2H3/b7-4+;
InChIKeyFWCSEWMJVLTYSF-KQGICBIGSA-N
MW156.22 g/mol
LogP3.10
Rot. Bonds2

About ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol

ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol (PubChem CID 143687304) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol.

Molecular Properties

Compound Nameethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol
PubChem CID143687304
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol
SMILESC=C(O)/C=C(/O)C(=C)C.CC
InChIInChI=1S/C7H10O2.C2H6/c1-5(2)7(9)4-6(3)8;1-2/h4,8-9H,1,3H2,2H3;1-2H3/b7-4+;
InChIKeyFWCSEWMJVLTYSF-KQGICBIGSA-N
XLogP3.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 53.10
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 ethane;(3E)-5-methylhexa-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

(3E)-penta-1,3-diene-2,4-diol
CID 21340298
(3Z,5Z)-4-methylhepta-1,3,5-triene-2,5-diol
CID 122535316
ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol
CID 144511153
ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one
CID 169155574
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
(3E)-5-chlorohexa-1,3,5-triene-2,4-diol
CID 142903304
(3E)-2-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-ol
CID 143740716
ethane;(3E)-5-methylhexa-1,3,5-triene-2,3-diol
CID 143169625
2,4-dimethylpenta-1,3-diene;ethane
CID 144511028
2,3-dimethylbuta-1,3-diene;ethane
CID 156868132
ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217491
CID 101067560
CID 101067560

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol?
The IUPAC name of ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol (CID 143687304) is ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol.
What is the SMILES notation for ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol?
The canonical SMILES for ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol is C=C(O)/C=C(/O)C(=C)C.CC.
What is the InChIKey of ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol?
The InChIKey is FWCSEWMJVLTYSF-KQGICBIGSA-N. The full InChI is InChI=1S/C7H10O2.C2H6/c1-5(2)7(9)4-6(3)8;1-2/h4,8-9H,1,3H2,2H3;1-2H3/b7-4+;.
What are the key properties of ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol?
ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol has a molecular weight of 156.22 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol is sourced from PubChem (CID 143687304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).