2-(diethylcarbamoyl)-2-methylpentadecanoic acid

C21H41NO3 — CID 101279101

IUPAC2-(diethylcarbamoyl)-2-methylpentadecanoic acid
SMILESCCCCCCCCCCCCCC(C)(C(=O)O)C(=O)N(CC)CC
InChIInChI=1S/C21H41NO3/c1-5-8-9-10-11-12-13-14-15-16-17-18-21(4,20(24)25)19(23)22(6-2)7-3/h5-18H2,1-4H3,(H,24,25)
InChIKeyPYALQHFCDSXIEU-UHFFFAOYSA-N
MW355.56 g/mol
LogP5.65
Rot. Bonds16

About 2-(diethylcarbamoyl)-2-methylpentadecanoic acid

2-(diethylcarbamoyl)-2-methylpentadecanoic acid (PubChem CID 101279101) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is 2-(diethylcarbamoyl)-2-methylpentadecanoic acid.

Molecular Properties

Compound Name2-(diethylcarbamoyl)-2-methylpentadecanoic acid
PubChem CID101279101
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name2-(diethylcarbamoyl)-2-methylpentadecanoic acid
SMILESCCCCCCCCCCCCCC(C)(C(=O)O)C(=O)N(CC)CC
InChIInChI=1S/C21H41NO3/c1-5-8-9-10-11-12-13-14-15-16-17-18-21(4,20(24)25)19(23)22(6-2)7-3/h5-18H2,1-4H3,(H,24,25)
InChIKeyPYALQHFCDSXIEU-UHFFFAOYSA-N
XLogP5.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.56
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid
CID 101279151
2-heptyl-2-methylpropanedioic acid
CID 89147986
N,N-diethyl-2-methyl-2-(trifluoromethyl)octanamide
CID 87943208
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-(dimethylamino)-2-methyltetradecanoic acid
CID 11565995
2-(butylcarbamoyl)-2-methyloctanoic acid
CID 140981558
2-[acetyl(ethyl)amino]-2-methylnonanoic acid
CID 63701700
7-(diethylcarbamoyl)tridecan-7-ylphosphonic acid
CID 19855523
2,2-dimethyldocosanoic acid
CID 23471202
2-decyl-2-methyltetradecanoic acid
CID 611890
2-hexyl-2-methyldecanoic acid
CID 86051716

Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamoyl)-2-methylpentadecanoic acid?
The IUPAC name of 2-(diethylcarbamoyl)-2-methylpentadecanoic acid (CID 101279101) is 2-(diethylcarbamoyl)-2-methylpentadecanoic acid.
What is the SMILES notation for 2-(diethylcarbamoyl)-2-methylpentadecanoic acid?
The canonical SMILES for 2-(diethylcarbamoyl)-2-methylpentadecanoic acid is CCCCCCCCCCCCCC(C)(C(=O)O)C(=O)N(CC)CC.
What is the InChIKey of 2-(diethylcarbamoyl)-2-methylpentadecanoic acid?
The InChIKey is PYALQHFCDSXIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO3/c1-5-8-9-10-11-12-13-14-15-16-17-18-21(4,20(24)25)19(23)22(6-2)7-3/h5-18H2,1-4H3,(H,24,25).
What are the key properties of 2-(diethylcarbamoyl)-2-methylpentadecanoic acid?
2-(diethylcarbamoyl)-2-methylpentadecanoic acid has a molecular weight of 355.56 g/mol, XLogP of 5.65, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoyl)-2-methylpentadecanoic acid is sourced from PubChem (CID 101279101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).