3-oxotriacontanoate

C30H57O3- — CID 171037411

IUPAC3-oxotriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)[O-]
InChIInChI=1S/C30H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(31)28-30(32)33/h2-28H2,1H3,(H,32,33)/p-1
InChIKeyWAACZVSQMPSMLQ-UHFFFAOYSA-M
MW465.78 g/mol
LogP8.86
Rot. Bonds28

About 3-oxotriacontanoate

3-oxotriacontanoate (PubChem CID 171037411) has the molecular formula C30H57O3- and a molecular weight of 465.78 g/mol. Its IUPAC name is 3-oxotriacontanoate.

Molecular Properties

Compound Name3-oxotriacontanoate
PubChem CID171037411
Molecular FormulaC30H57O3-
Molecular Weight465.78 g/mol
Exact Mass465.43
IUPAC Name3-oxotriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)[O-]
InChIInChI=1S/C30H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(31)28-30(32)33/h2-28H2,1H3,(H,32,33)/p-1
InChIKeyWAACZVSQMPSMLQ-UHFFFAOYSA-M
XLogP8.86
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.78
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

sodium 3-oxooctadecanoate
CID 155047798
aluminum tris(3-oxohexadecanoate)
CID 157124635
aluminum tris(3-oxotridecanoate)
CID 23498356
bis(3-oxodecanoate);propan-1-ol;titanium(2+)
CID 159768713
bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+)
CID 159699942
aluminum;3-oxodocosanoate;bis(propan-2-olate)
CID 175492518
bis(3-oxooctanoate);propan-1-ol;zirconium(2+)
CID 158072367
heptacosane-10,12-dione
CID 14235516
bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)
CID 90449148
butan-1-ol;bis(3-oxoheptanoate);titanium(2+)
CID 159864988
dioctyltin(2+);bis(3-oxohexanoate)
CID 158688207
CID 23623890
CID 23623890

Frequently Asked Questions

What is the IUPAC name of 3-oxotriacontanoate?
The IUPAC name of 3-oxotriacontanoate (CID 171037411) is 3-oxotriacontanoate.
What is the SMILES notation for 3-oxotriacontanoate?
The canonical SMILES for 3-oxotriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)[O-].
What is the InChIKey of 3-oxotriacontanoate?
The InChIKey is WAACZVSQMPSMLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(31)28-30(32)33/h2-28H2,1H3,(H,32,33)/p-1.
What are the key properties of 3-oxotriacontanoate?
3-oxotriacontanoate has a molecular weight of 465.78 g/mol, XLogP of 8.86, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxotriacontanoate is sourced from PubChem (CID 171037411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).