2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide

C14H22ClNO — CID 13021159

IUPAC2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide
SMILESC=CCN(C(=O)CCl)C1=CC(C)CC(C)(C)C1
InChIInChI=1S/C14H22ClNO/c1-5-6-16(13(17)10-15)12-7-11(2)8-14(3,4)9-12/h5,7,11H,1,6,8-10H2,2-4H3
InChIKeyPCKANCLRJLMRJQ-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.58
Rot. Bonds4

About 2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide

2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide (PubChem CID 13021159) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide
PubChem CID13021159
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide
SMILESC=CCN(C(=O)CCl)C1=CC(C)CC(C)(C)C1
InChIInChI=1S/C14H22ClNO/c1-5-6-16(13(17)10-15)12-7-11(2)8-14(3,4)9-12/h5,7,11H,1,6,8-10H2,2-4H3
InChIKeyPCKANCLRJLMRJQ-UHFFFAOYSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.58
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 2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide 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 2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide?
The IUPAC name of 2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide (CID 13021159) is 2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide.
What is the SMILES notation for 2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide?
The canonical SMILES for 2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide is C=CCN(C(=O)CCl)C1=CC(C)CC(C)(C)C1.
What is the InChIKey of 2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide?
The InChIKey is PCKANCLRJLMRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-5-6-16(13(17)10-15)12-7-11(2)8-14(3,4)9-12/h5,7,11H,1,6,8-10H2,2-4H3.
What are the key properties of 2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide?
2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide has a molecular weight of 255.79 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-prop-2-enyl-N-(3,5,5-trimethylcyclohexen-1-yl)acetamide is sourced from PubChem (CID 13021159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).