2-chloro-N-heptyl-N-octylpropanamide

C18H36ClNO — CID 533085

IUPAC2-chloro-N-heptyl-N-octylpropanamide
SMILESCCCCCCCCN(CCCCCCC)C(=O)C(C)Cl
InChIInChI=1S/C18H36ClNO/c1-4-6-8-10-12-14-16-20(18(21)17(3)19)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3
InChIKeyQBZXHNDGBKWEQP-UHFFFAOYSA-N
MW317.94 g/mol
LogP5.77
Rot. Bonds14

About 2-chloro-N-heptyl-N-octylpropanamide

2-chloro-N-heptyl-N-octylpropanamide (PubChem CID 533085) has the molecular formula C18H36ClNO and a molecular weight of 317.94 g/mol. Its IUPAC name is 2-chloro-N-heptyl-N-octylpropanamide.

Molecular Properties

Compound Name2-chloro-N-heptyl-N-octylpropanamide
PubChem CID533085
Molecular FormulaC18H36ClNO
Molecular Weight317.94 g/mol
Exact Mass317.25
IUPAC Name2-chloro-N-heptyl-N-octylpropanamide
SMILESCCCCCCCCN(CCCCCCC)C(=O)C(C)Cl
InChIInChI=1S/C18H36ClNO/c1-4-6-8-10-12-14-16-20(18(21)17(3)19)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3
InChIKeyQBZXHNDGBKWEQP-UHFFFAOYSA-N
XLogP5.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.94
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 2-chloro-N-heptyl-N-octylpropanamide?
The IUPAC name of 2-chloro-N-heptyl-N-octylpropanamide (CID 533085) is 2-chloro-N-heptyl-N-octylpropanamide.
What is the SMILES notation for 2-chloro-N-heptyl-N-octylpropanamide?
The canonical SMILES for 2-chloro-N-heptyl-N-octylpropanamide is CCCCCCCCN(CCCCCCC)C(=O)C(C)Cl.
What is the InChIKey of 2-chloro-N-heptyl-N-octylpropanamide?
The InChIKey is QBZXHNDGBKWEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36ClNO/c1-4-6-8-10-12-14-16-20(18(21)17(3)19)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3.
What are the key properties of 2-chloro-N-heptyl-N-octylpropanamide?
2-chloro-N-heptyl-N-octylpropanamide has a molecular weight of 317.94 g/mol, XLogP of 5.77, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-heptyl-N-octylpropanamide is sourced from PubChem (CID 533085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).