2-pentylbutanediamide

C9H18N2O2 — CID 88617297

IUPAC2-pentylbutanediamide
SMILESCCCCCC(CC(N)=O)C(N)=O
InChIInChI=1S/C9H18N2O2/c1-2-3-4-5-7(9(11)13)6-8(10)12/h7H,2-6H2,1H3,(H2,10,12)(H2,11,13)
InChIKeyDQOQKYPWIBWCIV-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.54
Rot. Bonds7

About 2-pentylbutanediamide

2-pentylbutanediamide (PubChem CID 88617297) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-pentylbutanediamide.

Molecular Properties

Compound Name2-pentylbutanediamide
PubChem CID88617297
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name2-pentylbutanediamide
SMILESCCCCCC(CC(N)=O)C(N)=O
InChIInChI=1S/C9H18N2O2/c1-2-3-4-5-7(9(11)13)6-8(10)12/h7H,2-6H2,1H3,(H2,10,12)(H2,11,13)
InChIKeyDQOQKYPWIBWCIV-UHFFFAOYSA-N
XLogP0.54
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-pentylbutanediamide 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-pentylbutanediamide?
The IUPAC name of 2-pentylbutanediamide (CID 88617297) is 2-pentylbutanediamide.
What is the SMILES notation for 2-pentylbutanediamide?
The canonical SMILES for 2-pentylbutanediamide is CCCCCC(CC(N)=O)C(N)=O.
What is the InChIKey of 2-pentylbutanediamide?
The InChIKey is DQOQKYPWIBWCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-2-3-4-5-7(9(11)13)6-8(10)12/h7H,2-6H2,1H3,(H2,10,12)(H2,11,13).
What are the key properties of 2-pentylbutanediamide?
2-pentylbutanediamide has a molecular weight of 186.25 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylbutanediamide is sourced from PubChem (CID 88617297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).