2-octadecylbut-2-enediamide

C22H42N2O2 — CID 73412414

IUPAC2-octadecylbut-2-enediamide
SMILESCCCCCCCCCCCCCCCCCCC(=CC(N)=O)C(N)=O
InChIInChI=1S/C22H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(24)26)19-21(23)25/h19H,2-18H2,1H3,(H2,23,25)(H2,24,26)
InChIKeyGPRAZUZVWNOJIS-UHFFFAOYSA-N
MW366.59 g/mol
LogP5.53
Rot. Bonds19

About 2-octadecylbut-2-enediamide

2-octadecylbut-2-enediamide (PubChem CID 73412414) has the molecular formula C22H42N2O2 and a molecular weight of 366.59 g/mol. Its IUPAC name is 2-octadecylbut-2-enediamide.

Molecular Properties

Compound Name2-octadecylbut-2-enediamide
PubChem CID73412414
Molecular FormulaC22H42N2O2
Molecular Weight366.59 g/mol
Exact Mass366.32
IUPAC Name2-octadecylbut-2-enediamide
SMILESCCCCCCCCCCCCCCCCCCC(=CC(N)=O)C(N)=O
InChIInChI=1S/C22H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(24)26)19-21(23)25/h19H,2-18H2,1H3,(H2,23,25)(H2,24,26)
InChIKeyGPRAZUZVWNOJIS-UHFFFAOYSA-N
XLogP5.53
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-tetradecylbut-2-enediamide
CID 174956271
aziridin-2-one;2-dodecylbut-2-enediamide
CID 173362709
2-ethylideneoctadecanamide
CID 141119567
3-methylpentadec-2-enamide
CID 174903366
2-dodecylpentadec-2-enamide
CID 173002797
2-nonylidenedodecanediamide
CID 154630805
nonacosanamide
CID 21105912
tetradecanamide
CID 175692014
tetrapentacontanamide
CID 139682680
octadecanamide;zinc
CID 87169213
octadecanamide;hydrochloride
CID 87891779
butane;octanamide
CID 87511414

Frequently Asked Questions

What is the IUPAC name of 2-octadecylbut-2-enediamide?
The IUPAC name of 2-octadecylbut-2-enediamide (CID 73412414) is 2-octadecylbut-2-enediamide.
What is the SMILES notation for 2-octadecylbut-2-enediamide?
The canonical SMILES for 2-octadecylbut-2-enediamide is CCCCCCCCCCCCCCCCCCC(=CC(N)=O)C(N)=O.
What is the InChIKey of 2-octadecylbut-2-enediamide?
The InChIKey is GPRAZUZVWNOJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(24)26)19-21(23)25/h19H,2-18H2,1H3,(H2,23,25)(H2,24,26).
What are the key properties of 2-octadecylbut-2-enediamide?
2-octadecylbut-2-enediamide has a molecular weight of 366.59 g/mol, XLogP of 5.53, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecylbut-2-enediamide is sourced from PubChem (CID 73412414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).