4-(3-chloropropyl)undecan-3-one

C14H27ClO — CID 12525261

IUPAC4-(3-chloropropyl)undecan-3-one
SMILESCCCCCCCC(CCCCl)C(=O)CC
InChIInChI=1S/C14H27ClO/c1-3-5-6-7-8-10-13(11-9-12-15)14(16)4-2/h13H,3-12H2,1-2H3
InChIKeyUURZPWFIBQMOIO-UHFFFAOYSA-N
MW246.82 g/mol
LogP4.96
Rot. Bonds11

About 4-(3-chloropropyl)undecan-3-one

4-(3-chloropropyl)undecan-3-one (PubChem CID 12525261) has the molecular formula C14H27ClO and a molecular weight of 246.82 g/mol. Its IUPAC name is 4-(3-chloropropyl)undecan-3-one.

Molecular Properties

Compound Name4-(3-chloropropyl)undecan-3-one
PubChem CID12525261
Molecular FormulaC14H27ClO
Molecular Weight246.82 g/mol
Exact Mass246.18
IUPAC Name4-(3-chloropropyl)undecan-3-one
SMILESCCCCCCCC(CCCCl)C(=O)CC
InChIInChI=1S/C14H27ClO/c1-3-5-6-7-8-10-13(11-9-12-15)14(16)4-2/h13H,3-12H2,1-2H3
InChIKeyUURZPWFIBQMOIO-UHFFFAOYSA-N
XLogP4.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.82
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(3-chloropropyl)undecan-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 4-(3-chloropropyl)undecan-3-one?
The IUPAC name of 4-(3-chloropropyl)undecan-3-one (CID 12525261) is 4-(3-chloropropyl)undecan-3-one.
What is the SMILES notation for 4-(3-chloropropyl)undecan-3-one?
The canonical SMILES for 4-(3-chloropropyl)undecan-3-one is CCCCCCCC(CCCCl)C(=O)CC.
What is the InChIKey of 4-(3-chloropropyl)undecan-3-one?
The InChIKey is UURZPWFIBQMOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClO/c1-3-5-6-7-8-10-13(11-9-12-15)14(16)4-2/h13H,3-12H2,1-2H3.
What are the key properties of 4-(3-chloropropyl)undecan-3-one?
4-(3-chloropropyl)undecan-3-one has a molecular weight of 246.82 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)undecan-3-one is sourced from PubChem (CID 12525261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).