6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one

C17H23ClO — CID 11277441

IUPAC6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one
SMILESC=C(CCl)Cc1ccccc1CCCC(=O)C(C)C
InChIInChI=1S/C17H23ClO/c1-13(2)17(19)10-6-9-15-7-4-5-8-16(15)11-14(3)12-18/h4-5,7-8,13H,3,6,9-12H2,1-2H3
InChIKeyKVZJMGZHOOVSJU-UHFFFAOYSA-N
MW278.82 g/mol
LogP4.57
Rot. Bonds8

About 6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one

6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one (PubChem CID 11277441) has the molecular formula C17H23ClO and a molecular weight of 278.82 g/mol. Its IUPAC name is 6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one.

Molecular Properties

Compound Name6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one
PubChem CID11277441
Molecular FormulaC17H23ClO
Molecular Weight278.82 g/mol
Exact Mass278.14
IUPAC Name6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one
SMILESC=C(CCl)Cc1ccccc1CCCC(=O)C(C)C
InChIInChI=1S/C17H23ClO/c1-13(2)17(19)10-6-9-15-7-4-5-8-16(15)11-14(3)12-18/h4-5,7-8,13H,3,6,9-12H2,1-2H3
InChIKeyKVZJMGZHOOVSJU-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.82
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one 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 6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one?
The IUPAC name of 6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one (CID 11277441) is 6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one.
What is the SMILES notation for 6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one?
The canonical SMILES for 6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one is C=C(CCl)Cc1ccccc1CCCC(=O)C(C)C.
What is the InChIKey of 6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one?
The InChIKey is KVZJMGZHOOVSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO/c1-13(2)17(19)10-6-9-15-7-4-5-8-16(15)11-14(3)12-18/h4-5,7-8,13H,3,6,9-12H2,1-2H3.
What are the key properties of 6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one?
6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one has a molecular weight of 278.82 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(chloromethyl)prop-2-enyl]phenyl]-2-methylhexan-3-one is sourced from PubChem (CID 11277441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).