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

C6H7ClO2 — CID 142903304

IUPAC(3E)-5-chlorohexa-1,3,5-triene-2,4-diol
SMILESC=C(O)/C=C(/O)C(=C)Cl
InChIInChI=1S/C6H7ClO2/c1-4(8)3-6(9)5(2)7/h3,8-9H,1-2H2/b6-3+
InChIKeyBDAVQRWYINGSIP-ZZXKWVIFSA-N
MW146.57 g/mol
LogP2.25
Rot. Bonds2

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

(3E)-5-chlorohexa-1,3,5-triene-2,4-diol (PubChem CID 142903304) has the molecular formula C6H7ClO2 and a molecular weight of 146.57 g/mol. Its IUPAC name is (3E)-5-chlorohexa-1,3,5-triene-2,4-diol.

Molecular Properties

Compound Name(3E)-5-chlorohexa-1,3,5-triene-2,4-diol
PubChem CID142903304
Molecular FormulaC6H7ClO2
Molecular Weight146.57 g/mol
Exact Mass146.01
IUPAC Name(3E)-5-chlorohexa-1,3,5-triene-2,4-diol
SMILESC=C(O)/C=C(/O)C(=C)Cl
InChIInChI=1S/C6H7ClO2/c1-4(8)3-6(9)5(2)7/h3,8-9H,1-2H2/b6-3+
InChIKeyBDAVQRWYINGSIP-ZZXKWVIFSA-N
XLogP2.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.57
LogP ≤ 52.25
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)-5-chlorohexa-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)-4-chlorohexa-1,3,5-trien-2-ol
CID 89259712
ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol
CID 143687304
(3E)-penta-1,3-diene-2,4-diol
CID 21340298
(3Z,5Z)-4-methylhepta-1,3,5-triene-2,5-diol
CID 122535316
2,6-dichloro-5-methylidenehepta-1,3,6-triene
CID 91115524
2-chloroprop-2-enoic acid;gallane
CID 173230752
(3Z)-2-chloro-3,5-dimethylhexa-1,3,5-triene
CID 142150750
(3Z)-4-amino-4-(methylideneamino)buta-1,3-dien-2-ol
CID 170703461
(3Z,7E)-7-chloro-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol
CID 145235095
(1Z)-1,2,3-trichlorobuta-1,3-diene
CID 6433283
2-chloroprop-2-enoic acid;rutherfordium;yttrium
CID 58856303
N-[(3Z)-2-chloropenta-1,3-dien-3-yl]methanimine
CID 154656713

Frequently Asked Questions

What is the IUPAC name of (3E)-5-chlorohexa-1,3,5-triene-2,4-diol?
The IUPAC name of (3E)-5-chlorohexa-1,3,5-triene-2,4-diol (CID 142903304) is (3E)-5-chlorohexa-1,3,5-triene-2,4-diol.
What is the SMILES notation for (3E)-5-chlorohexa-1,3,5-triene-2,4-diol?
The canonical SMILES for (3E)-5-chlorohexa-1,3,5-triene-2,4-diol is C=C(O)/C=C(/O)C(=C)Cl.
What is the InChIKey of (3E)-5-chlorohexa-1,3,5-triene-2,4-diol?
The InChIKey is BDAVQRWYINGSIP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C6H7ClO2/c1-4(8)3-6(9)5(2)7/h3,8-9H,1-2H2/b6-3+.
What are the key properties of (3E)-5-chlorohexa-1,3,5-triene-2,4-diol?
(3E)-5-chlorohexa-1,3,5-triene-2,4-diol has a molecular weight of 146.57 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chlorohexa-1,3,5-triene-2,4-diol is sourced from PubChem (CID 142903304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).