13-methyl-3-oxotetradecanoic acid

C15H28O3 — CID 171037403

IUPAC13-methyl-3-oxotetradecanoic acid
SMILESCC(C)CCCCCCCCCC(=O)CC(=O)O
InChIInChI=1S/C15H28O3/c1-13(2)10-8-6-4-3-5-7-9-11-14(16)12-15(17)18/h13H,3-12H2,1-2H3,(H,17,18)
InChIKeyDAJCTLIHJKISDG-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.20
Rot. Bonds12

About 13-methyl-3-oxotetradecanoic acid

13-methyl-3-oxotetradecanoic acid (PubChem CID 171037403) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 13-methyl-3-oxotetradecanoic acid.

Molecular Properties

Compound Name13-methyl-3-oxotetradecanoic acid
PubChem CID171037403
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name13-methyl-3-oxotetradecanoic acid
SMILESCC(C)CCCCCCCCCC(=O)CC(=O)O
InChIInChI=1S/C15H28O3/c1-13(2)10-8-6-4-3-5-7-9-11-14(16)12-15(17)18/h13H,3-12H2,1-2H3,(H,17,18)
InChIKeyDAJCTLIHJKISDG-UHFFFAOYSA-N
XLogP4.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.20
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

11-hydroxy-3-oxododecanoic acid
CID 644255
2,16-dimethylheptadecan-6-one
CID 158111781
16-methylheptadecanoic acid
CID 87200881
3,16-dioxooctadecanedioic acid
CID 22644280
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
λ2-plumbane;6-methylheptanoic acid
CID 175289081
6-methylheptanoic acid;vanadium
CID 174623955
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
16-methylheptadecanoic acid;N-propan-2-ylpropan-2-amine
CID 175713444

Frequently Asked Questions

What is the IUPAC name of 13-methyl-3-oxotetradecanoic acid?
The IUPAC name of 13-methyl-3-oxotetradecanoic acid (CID 171037403) is 13-methyl-3-oxotetradecanoic acid.
What is the SMILES notation for 13-methyl-3-oxotetradecanoic acid?
The canonical SMILES for 13-methyl-3-oxotetradecanoic acid is CC(C)CCCCCCCCCC(=O)CC(=O)O.
What is the InChIKey of 13-methyl-3-oxotetradecanoic acid?
The InChIKey is DAJCTLIHJKISDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-13(2)10-8-6-4-3-5-7-9-11-14(16)12-15(17)18/h13H,3-12H2,1-2H3,(H,17,18).
What are the key properties of 13-methyl-3-oxotetradecanoic acid?
13-methyl-3-oxotetradecanoic acid has a molecular weight of 256.39 g/mol, XLogP of 4.20, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-3-oxotetradecanoic acid is sourced from PubChem (CID 171037403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).