N-heptan-2-ylhexanamide

C13H27NO — CID 4641582

IUPACN-heptan-2-ylhexanamide
SMILESCCCCCC(=O)NC(C)CCCCC
InChIInChI=1S/C13H27NO/c1-4-6-8-10-12(3)14-13(15)11-9-7-5-2/h12H,4-11H2,1-3H3,(H,14,15)
InChIKeyHYBBKKGHHJPZJO-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.65
Rot. Bonds9

About N-heptan-2-ylhexanamide

N-heptan-2-ylhexanamide (PubChem CID 4641582) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is N-heptan-2-ylhexanamide.

Molecular Properties

Compound NameN-heptan-2-ylhexanamide
PubChem CID4641582
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC NameN-heptan-2-ylhexanamide
SMILESCCCCCC(=O)NC(C)CCCCC
InChIInChI=1S/C13H27NO/c1-4-6-8-10-12(3)14-13(15)11-9-7-5-2/h12H,4-11H2,1-3H3,(H,14,15)
InChIKeyHYBBKKGHHJPZJO-UHFFFAOYSA-N
XLogP3.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-heptan-2-ylhexanamide?
The IUPAC name of N-heptan-2-ylhexanamide (CID 4641582) is N-heptan-2-ylhexanamide.
What is the SMILES notation for N-heptan-2-ylhexanamide?
The canonical SMILES for N-heptan-2-ylhexanamide is CCCCCC(=O)NC(C)CCCCC.
What is the InChIKey of N-heptan-2-ylhexanamide?
The InChIKey is HYBBKKGHHJPZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-4-6-8-10-12(3)14-13(15)11-9-7-5-2/h12H,4-11H2,1-3H3,(H,14,15).
What are the key properties of N-heptan-2-ylhexanamide?
N-heptan-2-ylhexanamide has a molecular weight of 213.36 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-ylhexanamide is sourced from PubChem (CID 4641582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).