4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide

C12H20ClNO — CID 4277806

IUPAC4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide
SMILESO=C(CCCCl)NCCC1=CCCCC1
InChIInChI=1S/C12H20ClNO/c13-9-4-7-12(15)14-10-8-11-5-2-1-3-6-11/h5H,1-4,6-10H2,(H,14,15)
InChIKeyXKRJPBGQMNUZDY-UHFFFAOYSA-N
MW229.75 g/mol
LogP3.01
Rot. Bonds6

About 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide

4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide (PubChem CID 4277806) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide
PubChem CID4277806
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide
SMILESO=C(CCCCl)NCCC1=CCCCC1
InChIInChI=1S/C12H20ClNO/c13-9-4-7-12(15)14-10-8-11-5-2-1-3-6-11/h5H,1-4,6-10H2,(H,14,15)
InChIKeyXKRJPBGQMNUZDY-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide?
The IUPAC name of 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide (CID 4277806) is 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide.
What is the SMILES notation for 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide?
The canonical SMILES for 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide is O=C(CCCCl)NCCC1=CCCCC1.
What is the InChIKey of 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide?
The InChIKey is XKRJPBGQMNUZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO/c13-9-4-7-12(15)14-10-8-11-5-2-1-3-6-11/h5H,1-4,6-10H2,(H,14,15).
What are the key properties of 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide?
4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide has a molecular weight of 229.75 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide is sourced from PubChem (CID 4277806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).