4-oxo-3-undecylheptadecanoic acid

C28H54O3 — CID 54465348

IUPAC4-oxo-3-undecylheptadecanoic acid
SMILESCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C28H54O3/c1-3-5-7-9-11-13-14-16-18-20-22-24-27(29)26(25-28(30)31)23-21-19-17-15-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,30,31)
InChIKeyXELDIRUQYHEDQM-UHFFFAOYSA-N
MW438.74 g/mol
LogP9.27
Rot. Bonds25

About 4-oxo-3-undecylheptadecanoic acid

4-oxo-3-undecylheptadecanoic acid (PubChem CID 54465348) has the molecular formula C28H54O3 and a molecular weight of 438.74 g/mol. Its IUPAC name is 4-oxo-3-undecylheptadecanoic acid.

Molecular Properties

Compound Name4-oxo-3-undecylheptadecanoic acid
PubChem CID54465348
Molecular FormulaC28H54O3
Molecular Weight438.74 g/mol
Exact Mass438.41
IUPAC Name4-oxo-3-undecylheptadecanoic acid
SMILESCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C28H54O3/c1-3-5-7-9-11-13-14-16-18-20-22-24-27(29)26(25-28(30)31)23-21-19-17-15-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,30,31)
InChIKeyXELDIRUQYHEDQM-UHFFFAOYSA-N
XLogP9.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.27
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

4-oxo-3-pentadec-6-enylhenicos-12-enoic acid
CID 173150482
[6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium
CID 159791762
(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572
CID 87764035
CID 87764035
5-ethylpentadecan-6-one
CID 114966402
3-sulfanylcarbonylundecanoic acid
CID 88730935
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
2-octyltridecanedioic acid
CID 4026101

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-undecylheptadecanoic acid?
The IUPAC name of 4-oxo-3-undecylheptadecanoic acid (CID 54465348) is 4-oxo-3-undecylheptadecanoic acid.
What is the SMILES notation for 4-oxo-3-undecylheptadecanoic acid?
The canonical SMILES for 4-oxo-3-undecylheptadecanoic acid is CCCCCCCCCCCCCC(=O)C(CCCCCCCCCCC)CC(=O)O.
What is the InChIKey of 4-oxo-3-undecylheptadecanoic acid?
The InChIKey is XELDIRUQYHEDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O3/c1-3-5-7-9-11-13-14-16-18-20-22-24-27(29)26(25-28(30)31)23-21-19-17-15-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,30,31).
What are the key properties of 4-oxo-3-undecylheptadecanoic acid?
4-oxo-3-undecylheptadecanoic acid has a molecular weight of 438.74 g/mol, XLogP of 9.27, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-undecylheptadecanoic acid is sourced from PubChem (CID 54465348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).