(4Z,6E)-5-chloroocta-4,6-dien-3-one

C8H11ClO — CID 15719472

IUPAC(4Z,6E)-5-chloroocta-4,6-dien-3-one
SMILESC/C=C/C(Cl)=C/C(=O)CC
InChIInChI=1S/C8H11ClO/c1-3-5-7(9)6-8(10)4-2/h3,5-6H,4H2,1-2H3/b5-3+,7-6-
InChIKeyGDFHINMMYKXCJZ-WZWXSLMZSA-N
MW158.63 g/mol
LogP2.66
Rot. Bonds3

About (4Z,6E)-5-chloroocta-4,6-dien-3-one

(4Z,6E)-5-chloroocta-4,6-dien-3-one (PubChem CID 15719472) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is (4Z,6E)-5-chloroocta-4,6-dien-3-one.

Molecular Properties

Compound Name(4Z,6E)-5-chloroocta-4,6-dien-3-one
PubChem CID15719472
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name(4Z,6E)-5-chloroocta-4,6-dien-3-one
SMILESC/C=C/C(Cl)=C/C(=O)CC
InChIInChI=1S/C8H11ClO/c1-3-5-7(9)6-8(10)4-2/h3,5-6H,4H2,1-2H3/b5-3+,7-6-
InChIKeyGDFHINMMYKXCJZ-WZWXSLMZSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

hex-4-en-3-one;methane;pentan-3-one
CID 160932179
(Z)-5-aminohept-4-en-3-one;(Z)-but-2-ene
CID 178015163
(Z)-5-hydroxyhept-4-en-3-one
CID 6912872
oct-6-ene-3,5-dione
CID 54438744
hexa-2,4-dienal;hex-4-en-3-one
CID 173273748
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
(2E,4E)-3-methylhexa-2,4-dienoyl chloride
CID 58952072
cobalt(3+);tris((Z)-5-oxohept-3-en-3-olate)
CID 5483737
but-2-enoic acid;pentan-3-one
CID 173308572
(E)-4-oxohept-5-enoic acid
CID 58441679

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-5-chloroocta-4,6-dien-3-one?
The IUPAC name of (4Z,6E)-5-chloroocta-4,6-dien-3-one (CID 15719472) is (4Z,6E)-5-chloroocta-4,6-dien-3-one.
What is the SMILES notation for (4Z,6E)-5-chloroocta-4,6-dien-3-one?
The canonical SMILES for (4Z,6E)-5-chloroocta-4,6-dien-3-one is C/C=C/C(Cl)=C/C(=O)CC.
What is the InChIKey of (4Z,6E)-5-chloroocta-4,6-dien-3-one?
The InChIKey is GDFHINMMYKXCJZ-WZWXSLMZSA-N. The full InChI is InChI=1S/C8H11ClO/c1-3-5-7(9)6-8(10)4-2/h3,5-6H,4H2,1-2H3/b5-3+,7-6-.
What are the key properties of (4Z,6E)-5-chloroocta-4,6-dien-3-one?
(4Z,6E)-5-chloroocta-4,6-dien-3-one has a molecular weight of 158.63 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-5-chloroocta-4,6-dien-3-one is sourced from PubChem (CID 15719472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).