2-(2-methyl-4-oxobutanoyl)hexadecanoic acid

C21H38O4 — CID 174901126

IUPAC2-(2-methyl-4-oxobutanoyl)hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C(=O)C(C)CC=O
InChIInChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21(24)25)20(23)18(2)16-17-22/h17-19H,3-16H2,1-2H3,(H,24,25)
InChIKeyXEEPIPLAGXJQJC-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.57
Rot. Bonds18

About 2-(2-methyl-4-oxobutanoyl)hexadecanoic acid

2-(2-methyl-4-oxobutanoyl)hexadecanoic acid (PubChem CID 174901126) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2-(2-methyl-4-oxobutanoyl)hexadecanoic acid.

Molecular Properties

Compound Name2-(2-methyl-4-oxobutanoyl)hexadecanoic acid
PubChem CID174901126
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name2-(2-methyl-4-oxobutanoyl)hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C(=O)C(C)CC=O
InChIInChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21(24)25)20(23)18(2)16-17-22/h17-19H,3-16H2,1-2H3,(H,24,25)
InChIKeyXEEPIPLAGXJQJC-UHFFFAOYSA-N
XLogP5.57
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-4-methyl-3-oxononanoic acid
CID 174875394
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
heptane;2-methylheptadecanoic acid
CID 175511035
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496
2-methyloctanoic acid chloride
CID 86745562
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-oxobutanoyl)hexadecanoic acid?
The IUPAC name of 2-(2-methyl-4-oxobutanoyl)hexadecanoic acid (CID 174901126) is 2-(2-methyl-4-oxobutanoyl)hexadecanoic acid.
What is the SMILES notation for 2-(2-methyl-4-oxobutanoyl)hexadecanoic acid?
The canonical SMILES for 2-(2-methyl-4-oxobutanoyl)hexadecanoic acid is CCCCCCCCCCCCCCC(C(=O)O)C(=O)C(C)CC=O.
What is the InChIKey of 2-(2-methyl-4-oxobutanoyl)hexadecanoic acid?
The InChIKey is XEEPIPLAGXJQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21(24)25)20(23)18(2)16-17-22/h17-19H,3-16H2,1-2H3,(H,24,25).
What are the key properties of 2-(2-methyl-4-oxobutanoyl)hexadecanoic acid?
2-(2-methyl-4-oxobutanoyl)hexadecanoic acid has a molecular weight of 354.53 g/mol, XLogP of 5.57, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-oxobutanoyl)hexadecanoic acid is sourced from PubChem (CID 174901126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).