(3E)-4-chlorohexa-1,3,5-trien-2-ol

C6H7ClO — CID 89259712

IUPAC(3E)-4-chlorohexa-1,3,5-trien-2-ol
SMILESC=C/C(Cl)=C\C(=C)O
InChIInChI=1S/C6H7ClO/c1-3-6(7)4-5(2)8/h3-4,8H,1-2H2/b6-4+
InChIKeyGVGNGDVZGMFRSF-GQCTYLIASA-N
MW130.57 g/mol
LogP2.37
Rot. Bonds2

About (3E)-4-chlorohexa-1,3,5-trien-2-ol

(3E)-4-chlorohexa-1,3,5-trien-2-ol (PubChem CID 89259712) has the molecular formula C6H7ClO and a molecular weight of 130.57 g/mol. Its IUPAC name is (3E)-4-chlorohexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3E)-4-chlorohexa-1,3,5-trien-2-ol
PubChem CID89259712
Molecular FormulaC6H7ClO
Molecular Weight130.57 g/mol
Exact Mass130.02
IUPAC Name(3E)-4-chlorohexa-1,3,5-trien-2-ol
SMILESC=C/C(Cl)=C\C(=C)O
InChIInChI=1S/C6H7ClO/c1-3-6(7)4-5(2)8/h3-4,8H,1-2H2/b6-4+
InChIKeyGVGNGDVZGMFRSF-GQCTYLIASA-N
XLogP2.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.57
LogP ≤ 52.37
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-chlorohexa-1,3,5-trien-2-ol?
The IUPAC name of (3E)-4-chlorohexa-1,3,5-trien-2-ol (CID 89259712) is (3E)-4-chlorohexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3E)-4-chlorohexa-1,3,5-trien-2-ol?
The canonical SMILES for (3E)-4-chlorohexa-1,3,5-trien-2-ol is C=C/C(Cl)=C\C(=C)O.
What is the InChIKey of (3E)-4-chlorohexa-1,3,5-trien-2-ol?
The InChIKey is GVGNGDVZGMFRSF-GQCTYLIASA-N. The full InChI is InChI=1S/C6H7ClO/c1-3-6(7)4-5(2)8/h3-4,8H,1-2H2/b6-4+.
What are the key properties of (3E)-4-chlorohexa-1,3,5-trien-2-ol?
(3E)-4-chlorohexa-1,3,5-trien-2-ol has a molecular weight of 130.57 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chlorohexa-1,3,5-trien-2-ol is sourced from PubChem (CID 89259712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).