3-(chloromethyl)-2,5-dimethylhept-3-ene

C10H19Cl — CID 115278020

IUPAC3-(chloromethyl)-2,5-dimethylhept-3-ene
SMILESCCC(C)C=C(CCl)C(C)C
InChIInChI=1S/C10H19Cl/c1-5-9(4)6-10(7-11)8(2)3/h6,8-9H,5,7H2,1-4H3
InChIKeyNZQBTQPDVBRPBS-UHFFFAOYSA-N
MW174.71 g/mol
LogP3.85
Rot. Bonds4

About 3-(chloromethyl)-2,5-dimethylhept-3-ene

3-(chloromethyl)-2,5-dimethylhept-3-ene (PubChem CID 115278020) has the molecular formula C10H19Cl and a molecular weight of 174.71 g/mol. Its IUPAC name is 3-(chloromethyl)-2,5-dimethylhept-3-ene.

Molecular Properties

Compound Name3-(chloromethyl)-2,5-dimethylhept-3-ene
PubChem CID115278020
Molecular FormulaC10H19Cl
Molecular Weight174.71 g/mol
Exact Mass174.12
IUPAC Name3-(chloromethyl)-2,5-dimethylhept-3-ene
SMILESCCC(C)C=C(CCl)C(C)C
InChIInChI=1S/C10H19Cl/c1-5-9(4)6-10(7-11)8(2)3/h6,8-9H,5,7H2,1-4H3
InChIKeyNZQBTQPDVBRPBS-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.71
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-2,5-dimethylhept-3-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2,5-dimethylhept-3-ene?
The IUPAC name of 3-(chloromethyl)-2,5-dimethylhept-3-ene (CID 115278020) is 3-(chloromethyl)-2,5-dimethylhept-3-ene.
What is the SMILES notation for 3-(chloromethyl)-2,5-dimethylhept-3-ene?
The canonical SMILES for 3-(chloromethyl)-2,5-dimethylhept-3-ene is CCC(C)C=C(CCl)C(C)C.
What is the InChIKey of 3-(chloromethyl)-2,5-dimethylhept-3-ene?
The InChIKey is NZQBTQPDVBRPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19Cl/c1-5-9(4)6-10(7-11)8(2)3/h6,8-9H,5,7H2,1-4H3.
What are the key properties of 3-(chloromethyl)-2,5-dimethylhept-3-ene?
3-(chloromethyl)-2,5-dimethylhept-3-ene has a molecular weight of 174.71 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2,5-dimethylhept-3-ene is sourced from PubChem (CID 115278020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).