6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide

C31H63N3O2 — CID 156747420

IUPAC6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide
SMILESC=C(CC)NCCCCCC(=O)NCCCCC.CCCCCCCCCCCCCCCC(N)=O
InChIInChI=1S/C16H33NO.C15H30N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-4-6-9-13-17-15(18)11-8-7-10-12-16-14(3)5-2/h2-15H2,1H3,(H2,17,18);16H,3-13H2,1-2H3,(H,17,18)
InChIKeyZRHHGEMPXVWIGO-UHFFFAOYSA-N
MW509.86 g/mol
LogP8.32
Rot. Bonds26

About 6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide

6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide (PubChem CID 156747420) has the molecular formula C31H63N3O2 and a molecular weight of 509.86 g/mol. Its IUPAC name is 6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide.

Molecular Properties

Compound Name6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide
PubChem CID156747420
Molecular FormulaC31H63N3O2
Molecular Weight509.86 g/mol
Exact Mass509.49
IUPAC Name6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide
SMILESC=C(CC)NCCCCCC(=O)NCCCCC.CCCCCCCCCCCCCCCC(N)=O
InChIInChI=1S/C16H33NO.C15H30N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-4-6-9-13-17-15(18)11-8-7-10-12-16-14(3)5-2/h2-15H2,1H3,(H2,17,18);16H,3-13H2,1-2H3,(H,17,18)
InChIKeyZRHHGEMPXVWIGO-UHFFFAOYSA-N
XLogP8.32
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.86
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide?
The IUPAC name of 6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide (CID 156747420) is 6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide.
What is the SMILES notation for 6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide?
The canonical SMILES for 6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide is C=C(CC)NCCCCCC(=O)NCCCCC.CCCCCCCCCCCCCCCC(N)=O.
What is the InChIKey of 6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide?
The InChIKey is ZRHHGEMPXVWIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO.C15H30N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-4-6-9-13-17-15(18)11-8-7-10-12-16-14(3)5-2/h2-15H2,1H3,(H2,17,18);16H,3-13H2,1-2H3,(H,17,18).
What are the key properties of 6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide?
6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide has a molecular weight of 509.86 g/mol, XLogP of 8.32, 26 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide is sourced from PubChem (CID 156747420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).