N-prop-2-enoyloctadec-9-enamide

C21H37NO2 — CID 173156357

IUPACN-prop-2-enoyloctadec-9-enamide
SMILESC=CC(=O)NC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C21H37NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)22-20(23)4-2/h4,11-12H,2-3,5-10,13-19H2,1H3,(H,22,23,24)
InChIKeyRDXOXQZTIJSTLZ-UHFFFAOYSA-N
MW335.53 g/mol
LogP5.85
Rot. Bonds16

About N-prop-2-enoyloctadec-9-enamide

N-prop-2-enoyloctadec-9-enamide (PubChem CID 173156357) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is N-prop-2-enoyloctadec-9-enamide.

Molecular Properties

Compound NameN-prop-2-enoyloctadec-9-enamide
PubChem CID173156357
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC NameN-prop-2-enoyloctadec-9-enamide
SMILESC=CC(=O)NC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C21H37NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)22-20(23)4-2/h4,11-12H,2-3,5-10,13-19H2,1H3,(H,22,23,24)
InChIKeyRDXOXQZTIJSTLZ-UHFFFAOYSA-N
XLogP5.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide
CID 10121222
4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid
CID 154198656
N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide
CID 173415612
N-[(Z)-nonadec-10-enyl]prop-2-enamide
CID 87771405
N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide
CID 5474175
(E)-N-carbamothioyloctadec-9-enamide
CID 5474176
(Z)-N-prop-2-enyloctadec-9-enamide
CID 10805746
N-dec-1-enylprop-2-enamide
CID 90744520
tritriacont-1-en-3-one
CID 153436316
nonadec-1-en-3-one
CID 3326465
(E)-non-2-enal;oct-1-en-3-one
CID 140527205
N-decanoyldecanamide
CID 87914075

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enoyloctadec-9-enamide?
The IUPAC name of N-prop-2-enoyloctadec-9-enamide (CID 173156357) is N-prop-2-enoyloctadec-9-enamide.
What is the SMILES notation for N-prop-2-enoyloctadec-9-enamide?
The canonical SMILES for N-prop-2-enoyloctadec-9-enamide is C=CC(=O)NC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of N-prop-2-enoyloctadec-9-enamide?
The InChIKey is RDXOXQZTIJSTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)22-20(23)4-2/h4,11-12H,2-3,5-10,13-19H2,1H3,(H,22,23,24).
What are the key properties of N-prop-2-enoyloctadec-9-enamide?
N-prop-2-enoyloctadec-9-enamide has a molecular weight of 335.53 g/mol, XLogP of 5.85, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enoyloctadec-9-enamide is sourced from PubChem (CID 173156357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).