(3E)-5-chloro-3,4-dimethylhepta-1,3-diene

C9H15Cl — CID 5466629

IUPAC(3E)-5-chloro-3,4-dimethylhepta-1,3-diene
SMILESC=C/C(C)=C(\C)C(Cl)CC
InChIInChI=1S/C9H15Cl/c1-5-7(3)8(4)9(10)6-2/h5,9H,1,6H2,2-4H3/b8-7+
InChIKeyZCVBKSHXHOERND-BQYQJAHWSA-N
MW158.67 g/mol
LogP3.53
Rot. Bonds3

About (3E)-5-chloro-3,4-dimethylhepta-1,3-diene

(3E)-5-chloro-3,4-dimethylhepta-1,3-diene (PubChem CID 5466629) has the molecular formula C9H15Cl and a molecular weight of 158.67 g/mol. Its IUPAC name is (3E)-5-chloro-3,4-dimethylhepta-1,3-diene.

Molecular Properties

Compound Name(3E)-5-chloro-3,4-dimethylhepta-1,3-diene
PubChem CID5466629
Molecular FormulaC9H15Cl
Molecular Weight158.67 g/mol
Exact Mass158.09
IUPAC Name(3E)-5-chloro-3,4-dimethylhepta-1,3-diene
SMILESC=C/C(C)=C(\C)C(Cl)CC
InChIInChI=1S/C9H15Cl/c1-5-7(3)8(4)9(10)6-2/h5,9H,1,6H2,2-4H3/b8-7+
InChIKeyZCVBKSHXHOERND-BQYQJAHWSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.67
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3,4-dimethylhepta-1,3-diene?
The IUPAC name of (3E)-5-chloro-3,4-dimethylhepta-1,3-diene (CID 5466629) is (3E)-5-chloro-3,4-dimethylhepta-1,3-diene.
What is the SMILES notation for (3E)-5-chloro-3,4-dimethylhepta-1,3-diene?
The canonical SMILES for (3E)-5-chloro-3,4-dimethylhepta-1,3-diene is C=C/C(C)=C(\C)C(Cl)CC.
What is the InChIKey of (3E)-5-chloro-3,4-dimethylhepta-1,3-diene?
The InChIKey is ZCVBKSHXHOERND-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15Cl/c1-5-7(3)8(4)9(10)6-2/h5,9H,1,6H2,2-4H3/b8-7+.
What are the key properties of (3E)-5-chloro-3,4-dimethylhepta-1,3-diene?
(3E)-5-chloro-3,4-dimethylhepta-1,3-diene has a molecular weight of 158.67 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3,4-dimethylhepta-1,3-diene is sourced from PubChem (CID 5466629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).