N-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide

C29H55NO2 — CID 58421158

IUPACN-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide
SMILESC=CCCC(=O)NC(C(=O)CCCCCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C29H55NO2/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(31)29(26(3)4)30-28(32)25-8-6-2/h6,26,29H,2,5,7-25H2,1,3-4H3,(H,30,32)
InChIKeyKXMHTDWXCFQAPB-UHFFFAOYSA-N
MW449.76 g/mol
LogP8.70
Rot. Bonds24

About N-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide

N-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide (PubChem CID 58421158) has the molecular formula C29H55NO2 and a molecular weight of 449.76 g/mol. Its IUPAC name is N-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide.

Molecular Properties

Compound NameN-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide
PubChem CID58421158
Molecular FormulaC29H55NO2
Molecular Weight449.76 g/mol
Exact Mass449.42
IUPAC NameN-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide
SMILESC=CCCC(=O)NC(C(=O)CCCCCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C29H55NO2/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(31)29(26(3)4)30-28(32)25-8-6-2/h6,26,29H,2,5,7-25H2,1,3-4H3,(H,30,32)
InChIKeyKXMHTDWXCFQAPB-UHFFFAOYSA-N
XLogP8.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.76
LogP ≤ 58.70
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'}

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Related Compounds

(2S)-3-methyl-N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-2-(pent-4-enoylamino)butanamide
CID 101122501
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
N-[(3S)-2-methyl-4-oxopentan-3-yl]decanamide
CID 158440925
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
dimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium
CID 102353259
dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium
CID 102353260
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948
N-heptan-2-ylhept-6-enamide
CID 166754138
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide
CID 65448032
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)nonanamide
CID 65450288

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide?
The IUPAC name of N-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide (CID 58421158) is N-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide.
What is the SMILES notation for N-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide?
The canonical SMILES for N-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide is C=CCCC(=O)NC(C(=O)CCCCCCCCCCCCCCCCCCC)C(C)C.
What is the InChIKey of N-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide?
The InChIKey is KXMHTDWXCFQAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55NO2/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(31)29(26(3)4)30-28(32)25-8-6-2/h6,26,29H,2,5,7-25H2,1,3-4H3,(H,30,32).
What are the key properties of N-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide?
N-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide has a molecular weight of 449.76 g/mol, XLogP of 8.70, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide is sourced from PubChem (CID 58421158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).