3-chloro-N-heptyl-N-octylpropanamide

C18H36ClNO — CID 533196

IUPAC3-chloro-N-heptyl-N-octylpropanamide
SMILESCCCCCCCCN(CCCCCCC)C(=O)CCCl
InChIInChI=1S/C18H36ClNO/c1-3-5-7-9-11-13-17-20(18(21)14-15-19)16-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKeyBGTYIRFGMJZZQI-UHFFFAOYSA-N
MW317.95 g/mol
LogP5.77
Rot. Bonds15

About 3-chloro-N-heptyl-N-octylpropanamide

3-chloro-N-heptyl-N-octylpropanamide (PubChem CID 533196) has the molecular formula C18H36ClNO and a molecular weight of 317.95 g/mol. Its IUPAC name is 3-chloro-N-heptyl-N-octylpropanamide.

Molecular Properties

Compound Name3-chloro-N-heptyl-N-octylpropanamide
PubChem CID533196
Molecular FormulaC18H36ClNO
Molecular Weight317.95 g/mol
Exact Mass317.25
IUPAC Name3-chloro-N-heptyl-N-octylpropanamide
SMILESCCCCCCCCN(CCCCCCC)C(=O)CCCl
InChIInChI=1S/C18H36ClNO/c1-3-5-7-9-11-13-17-20(18(21)14-15-19)16-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKeyBGTYIRFGMJZZQI-UHFFFAOYSA-N
XLogP5.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.95
LogP ≤ 55.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-heptyl-N-octylpropanamide?
The IUPAC name of 3-chloro-N-heptyl-N-octylpropanamide (CID 533196) is 3-chloro-N-heptyl-N-octylpropanamide.
What is the SMILES notation for 3-chloro-N-heptyl-N-octylpropanamide?
The canonical SMILES for 3-chloro-N-heptyl-N-octylpropanamide is CCCCCCCCN(CCCCCCC)C(=O)CCCl.
What is the InChIKey of 3-chloro-N-heptyl-N-octylpropanamide?
The InChIKey is BGTYIRFGMJZZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36ClNO/c1-3-5-7-9-11-13-17-20(18(21)14-15-19)16-12-10-8-6-4-2/h3-17H2,1-2H3.
What are the key properties of 3-chloro-N-heptyl-N-octylpropanamide?
3-chloro-N-heptyl-N-octylpropanamide has a molecular weight of 317.95 g/mol, XLogP of 5.77, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-heptyl-N-octylpropanamide is sourced from PubChem (CID 533196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).