2-hexyl-4-methyl-3-oxononanoic acid

C16H30O3 — CID 174875394

IUPAC2-hexyl-4-methyl-3-oxononanoic acid
SMILESCCCCCCC(C(=O)O)C(=O)C(C)CCCCC
InChIInChI=1S/C16H30O3/c1-4-6-8-10-12-14(16(18)19)15(17)13(3)11-9-7-5-2/h13-14H,4-12H2,1-3H3,(H,18,19)
InChIKeyURHYAVYCNZURQZ-UHFFFAOYSA-N
MW270.41 g/mol
LogP4.44
Rot. Bonds12

About 2-hexyl-4-methyl-3-oxononanoic acid

2-hexyl-4-methyl-3-oxononanoic acid (PubChem CID 174875394) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 2-hexyl-4-methyl-3-oxononanoic acid.

Molecular Properties

Compound Name2-hexyl-4-methyl-3-oxononanoic acid
PubChem CID174875394
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name2-hexyl-4-methyl-3-oxononanoic acid
SMILESCCCCCCC(C(=O)O)C(=O)C(C)CCCCC
InChIInChI=1S/C16H30O3/c1-4-6-8-10-12-14(16(18)19)15(17)13(3)11-9-7-5-2/h13-14H,4-12H2,1-3H3,(H,18,19)
InChIKeyURHYAVYCNZURQZ-UHFFFAOYSA-N
XLogP4.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.44
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-(2-methyl-4-oxobutanoyl)hexadecanoic acid
CID 174901126
heptane;2-methylheptadecanoic acid
CID 175511035
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
2,4-dimethyldecan-3-one
CID 79298815
2-methyloctanoic acid chloride
CID 86745562
methanol;2-methylheptanoic acid
CID 174821979
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
magnesium;2-decylpropanedioic acid;hydride
CID 174968780
2,9,10-trimethyloctadecanoic acid
CID 14298664
2,11-dimethylhexadecanoic acid
CID 22251936

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-methyl-3-oxononanoic acid?
The IUPAC name of 2-hexyl-4-methyl-3-oxononanoic acid (CID 174875394) is 2-hexyl-4-methyl-3-oxononanoic acid.
What is the SMILES notation for 2-hexyl-4-methyl-3-oxononanoic acid?
The canonical SMILES for 2-hexyl-4-methyl-3-oxononanoic acid is CCCCCCC(C(=O)O)C(=O)C(C)CCCCC.
What is the InChIKey of 2-hexyl-4-methyl-3-oxononanoic acid?
The InChIKey is URHYAVYCNZURQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-4-6-8-10-12-14(16(18)19)15(17)13(3)11-9-7-5-2/h13-14H,4-12H2,1-3H3,(H,18,19).
What are the key properties of 2-hexyl-4-methyl-3-oxononanoic acid?
2-hexyl-4-methyl-3-oxononanoic acid has a molecular weight of 270.41 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-methyl-3-oxononanoic acid is sourced from PubChem (CID 174875394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).