2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid

C22H43NO5 — CID 101279151

IUPAC2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C)(C(=O)O)C(=O)N(CCO)CCO
InChIInChI=1S/C22H43NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22(2,21(27)28)20(26)23(16-18-24)17-19-25/h24-25H,3-19H2,1-2H3,(H,27,28)
InChIKeyXVXPLACSTIBCSG-UHFFFAOYSA-N
MW401.59 g/mol
LogP3.98
Rot. Bonds19

About 2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid

2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid (PubChem CID 101279151) has the molecular formula C22H43NO5 and a molecular weight of 401.59 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid
PubChem CID101279151
Molecular FormulaC22H43NO5
Molecular Weight401.59 g/mol
Exact Mass401.31
IUPAC Name2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C)(C(=O)O)C(=O)N(CCO)CCO
InChIInChI=1S/C22H43NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22(2,21(27)28)20(26)23(16-18-24)17-19-25/h24-25H,3-19H2,1-2H3,(H,27,28)
InChIKeyXVXPLACSTIBCSG-UHFFFAOYSA-N
XLogP3.98
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(diethylcarbamoyl)-2-methylpentadecanoic acid
CID 101279101
potassium 2-[bis(2-hydroxyethyl)carbamoyl]-2-methyltetradecanoate
CID 101279146
2-heptyl-2-methylpropanedioic acid
CID 89147986
N-(2-hydroxyethyl)-2,2-dimethyl-N-pentylpropanamide
CID 59440869
3-amino-N-hexyl-N-(2-hydroxyethyl)-2,2-dimethylpropanamide
CID 113307587
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2-(4-hydroxybutyl)-2-methylpropanedioic acid
CID 11788743
2,2-dimethyl-N,N-di(nonyl)propanamide
CID 532840
2-(butylcarbamoyl)-2-methyloctanoic acid
CID 140981558
2-decyl-2-methyltetradecanoic acid
CID 611890
2,2-dimethyldocosanoic acid
CID 23471202

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid (CID 101279151) is 2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid is CCCCCCCCCCCCCCC(C)(C(=O)O)C(=O)N(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid?
The InChIKey is XVXPLACSTIBCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22(2,21(27)28)20(26)23(16-18-24)17-19-25/h24-25H,3-19H2,1-2H3,(H,27,28).
What are the key properties of 2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid?
2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid has a molecular weight of 401.59 g/mol, XLogP of 3.98, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid is sourced from PubChem (CID 101279151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).