3-oxo-2-tetradecylheptadecanoic acid

C31H60O3 — CID 54574565

IUPAC3-oxo-2-tetradecylheptadecanoic acid
SMILESCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C31H60O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(31(33)34)30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,33,34)
InChIKeyZZQOTENHHLBSPG-UHFFFAOYSA-N
MW480.82 g/mol
LogP10.44
Rot. Bonds28

About 3-oxo-2-tetradecylheptadecanoic acid

3-oxo-2-tetradecylheptadecanoic acid (PubChem CID 54574565) has the molecular formula C31H60O3 and a molecular weight of 480.82 g/mol. Its IUPAC name is 3-oxo-2-tetradecylheptadecanoic acid.

Molecular Properties

Compound Name3-oxo-2-tetradecylheptadecanoic acid
PubChem CID54574565
Molecular FormulaC31H60O3
Molecular Weight480.82 g/mol
Exact Mass480.45
IUPAC Name3-oxo-2-tetradecylheptadecanoic acid
SMILESCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C31H60O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(31(33)34)30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,33,34)
InChIKeyZZQOTENHHLBSPG-UHFFFAOYSA-N
XLogP10.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.82
LogP ≤ 510.44
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

(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
2-dodecyl-18-methyl-3-oxononadecanoic acid
CID 141083488
13-pentadecylheptacosane-12,14-dione
CID 141100144
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
2-(5-methylhexanoyl)undecanoic acid
CID 174761458
17-butyltritriacontane-16,18-dione
CID 173360243
2-[(Z)-octadec-9-enoyl]decanedioic acid
CID 174792451
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
CID 174849935
2-ethyl-3-oxoicosanoic acid
CID 57213641

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-tetradecylheptadecanoic acid?
The IUPAC name of 3-oxo-2-tetradecylheptadecanoic acid (CID 54574565) is 3-oxo-2-tetradecylheptadecanoic acid.
What is the SMILES notation for 3-oxo-2-tetradecylheptadecanoic acid?
The canonical SMILES for 3-oxo-2-tetradecylheptadecanoic acid is CCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 3-oxo-2-tetradecylheptadecanoic acid?
The InChIKey is ZZQOTENHHLBSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(31(33)34)30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,33,34).
What are the key properties of 3-oxo-2-tetradecylheptadecanoic acid?
3-oxo-2-tetradecylheptadecanoic acid has a molecular weight of 480.82 g/mol, XLogP of 10.44, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-tetradecylheptadecanoic acid is sourced from PubChem (CID 54574565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).