5-carbamoyl-2-hexadecyl-4-methylhenicosanoic acid

C39H77NO3 — CID 90389140

IUPAC5-carbamoyl-2-hexadecyl-4-methylhenicosanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(C)C(CCCCCCCCCCCCCCCC)C(N)=O)C(=O)O
InChIInChI=1S/C39H77NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36(39(42)43)34-35(3)37(38(40)41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-37H,4-34H2,1-3H3,(H2,40,41)(H,42,43)
InChIKeyXVVMULVPJJEOHQ-UHFFFAOYSA-N
MW608.05 g/mol
LogP12.56
Rot. Bonds35

About 5-carbamoyl-2-hexadecyl-4-methylhenicosanoic acid

5-carbamoyl-2-hexadecyl-4-methylhenicosanoic acid (PubChem CID 90389140) has the molecular formula C39H77NO3 and a molecular weight of 608.05 g/mol. Its IUPAC name is 5-carbamoyl-2-hexadecyl-4-methylhenicosanoic acid.

Molecular Properties

Compound Name5-carbamoyl-2-hexadecyl-4-methylhenicosanoic acid
PubChem CID90389140
Molecular FormulaC39H77NO3
Molecular Weight608.05 g/mol
Exact Mass607.59
IUPAC Name5-carbamoyl-2-hexadecyl-4-methylhenicosanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(C)C(CCCCCCCCCCCCCCCC)C(N)=O)C(=O)O
InChIInChI=1S/C39H77NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36(39(42)43)34-35(3)37(38(40)41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-37H,4-34H2,1-3H3,(H2,40,41)(H,42,43)
InChIKeyXVVMULVPJJEOHQ-UHFFFAOYSA-N
XLogP12.56
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.05
LogP ≤ 512.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-carbamoyl-2-pentylnonanoic acid
CID 20609426
3-methyl-2-tetradecylhenicosanamide
CID 175222412
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
(2R)-2-(2-methyloctyl)hexadecanoic acid
CID 174649727
(2S)-2-heptyldecanoic acid
CID 171991627
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-dodecyloctacosanoic acid
CID 90897371

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-2-hexadecyl-4-methylhenicosanoic acid?
The IUPAC name of 5-carbamoyl-2-hexadecyl-4-methylhenicosanoic acid (CID 90389140) is 5-carbamoyl-2-hexadecyl-4-methylhenicosanoic acid.
What is the SMILES notation for 5-carbamoyl-2-hexadecyl-4-methylhenicosanoic acid?
The canonical SMILES for 5-carbamoyl-2-hexadecyl-4-methylhenicosanoic acid is CCCCCCCCCCCCCCCCC(CC(C)C(CCCCCCCCCCCCCCCC)C(N)=O)C(=O)O.
What is the InChIKey of 5-carbamoyl-2-hexadecyl-4-methylhenicosanoic acid?
The InChIKey is XVVMULVPJJEOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36(39(42)43)34-35(3)37(38(40)41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-37H,4-34H2,1-3H3,(H2,40,41)(H,42,43).
What are the key properties of 5-carbamoyl-2-hexadecyl-4-methylhenicosanoic acid?
5-carbamoyl-2-hexadecyl-4-methylhenicosanoic acid has a molecular weight of 608.05 g/mol, XLogP of 12.56, 35 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-2-hexadecyl-4-methylhenicosanoic acid is sourced from PubChem (CID 90389140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).