(3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride

C8H10Cl2O — CID 155315731

IUPAC(3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride
SMILESC/C(Cl)=C\C=C(/C)CC(=O)Cl
InChIInChI=1S/C8H10Cl2O/c1-6(5-8(10)11)3-4-7(2)9/h3-4H,5H2,1-2H3/b6-3+,7-4+
InChIKeyTUXSTIIFEKEQQY-XOKGJFMYSA-N
MW193.07 g/mol
LogP3.23
Rot. Bonds3

About (3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride

(3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride (PubChem CID 155315731) has the molecular formula C8H10Cl2O and a molecular weight of 193.07 g/mol. Its IUPAC name is (3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride.

Molecular Properties

Compound Name(3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride
PubChem CID155315731
Molecular FormulaC8H10Cl2O
Molecular Weight193.07 g/mol
Exact Mass192.01
IUPAC Name(3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride
SMILESC/C(Cl)=C\C=C(/C)CC(=O)Cl
InChIInChI=1S/C8H10Cl2O/c1-6(5-8(10)11)3-4-7(2)9/h3-4H,5H2,1-2H3/b6-3+,7-4+
InChIKeyTUXSTIIFEKEQQY-XOKGJFMYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.07
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride?
The IUPAC name of (3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride (CID 155315731) is (3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride.
What is the SMILES notation for (3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride?
The canonical SMILES for (3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride is C/C(Cl)=C\C=C(/C)CC(=O)Cl.
What is the InChIKey of (3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride?
The InChIKey is TUXSTIIFEKEQQY-XOKGJFMYSA-N. The full InChI is InChI=1S/C8H10Cl2O/c1-6(5-8(10)11)3-4-7(2)9/h3-4H,5H2,1-2H3/b6-3+,7-4+.
What are the key properties of (3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride?
(3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride has a molecular weight of 193.07 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-chloro-3-methylhepta-3,5-dienoyl chloride is sourced from PubChem (CID 155315731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).