3-methyl-4-oxopentadecanoic acid

C16H30O3 — CID 58687449

IUPAC3-methyl-4-oxopentadecanoic acid
SMILESCCCCCCCCCCCC(=O)C(C)CC(=O)O
InChIInChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)14(2)13-16(18)19/h14H,3-13H2,1-2H3,(H,18,19)
InChIKeyPENMTRDTFXHHQG-UHFFFAOYSA-N
MW270.41 g/mol
LogP4.59
Rot. Bonds13

About 3-methyl-4-oxopentadecanoic acid

3-methyl-4-oxopentadecanoic acid (PubChem CID 58687449) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 3-methyl-4-oxopentadecanoic acid.

Molecular Properties

Compound Name3-methyl-4-oxopentadecanoic acid
PubChem CID58687449
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name3-methyl-4-oxopentadecanoic acid
SMILESCCCCCCCCCCCC(=O)C(C)CC(=O)O
InChIInChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)14(2)13-16(18)19/h14H,3-13H2,1-2H3,(H,18,19)
InChIKeyPENMTRDTFXHHQG-UHFFFAOYSA-N
XLogP4.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

15-methyltriacontane-14,17-dione
CID 57233805
3-methyl-4-oxoheptanoic acid
CID 19914762
methyl 3-methyl-4-oxoundecanoate
CID 13301938
(10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid
CID 92856024
4-oxo-3-undecylheptadecanoic acid
CID 54465348
2-methylhexadecan-3-one
CID 58030381
25-methylnonatetracontane-24,26-dione
CID 173069947
(9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 87602106
8-methyl-7-oxodecanoic acid
CID 121216549
5-methyltridecane-2,6-dione
CID 13130352
(2S)-2-amino-3-tetradecanoylpentanedioic acid
CID 166523783
2-hydroxyicosan-3-one
CID 57023276

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxopentadecanoic acid?
The IUPAC name of 3-methyl-4-oxopentadecanoic acid (CID 58687449) is 3-methyl-4-oxopentadecanoic acid.
What is the SMILES notation for 3-methyl-4-oxopentadecanoic acid?
The canonical SMILES for 3-methyl-4-oxopentadecanoic acid is CCCCCCCCCCCC(=O)C(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-oxopentadecanoic acid?
The InChIKey is PENMTRDTFXHHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)14(2)13-16(18)19/h14H,3-13H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-4-oxopentadecanoic acid?
3-methyl-4-oxopentadecanoic acid has a molecular weight of 270.41 g/mol, XLogP of 4.59, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxopentadecanoic acid is sourced from PubChem (CID 58687449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).