9-oxodec-4-ynoic acid

C10H14O3 — CID 12893740

IUPAC9-oxodec-4-ynoic acid
SMILESCC(=O)CCCC#CCCC(=O)O
InChIInChI=1S/C10H14O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h3,5-8H2,1H3,(H,12,13)
InChIKeyLPDJDMBEWSEWIB-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.61
Rot. Bonds5

About 9-oxodec-4-ynoic acid

9-oxodec-4-ynoic acid (PubChem CID 12893740) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 9-oxodec-4-ynoic acid.

Molecular Properties

Compound Name9-oxodec-4-ynoic acid
PubChem CID12893740
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name9-oxodec-4-ynoic acid
SMILESCC(=O)CCCC#CCCC(=O)O
InChIInChI=1S/C10H14O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h3,5-8H2,1H3,(H,12,13)
InChIKeyLPDJDMBEWSEWIB-UHFFFAOYSA-N
XLogP1.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

14-oxopentadec-10-ynoic acid
CID 21432369
icosa-4,16-diynedioic acid
CID 121000180
trideca-6,12-diyn-2-one
CID 14736662
octadeca-4,16-diynoic acid
CID 169448081
octadeca-4,8-diynoic acid
CID 5312650
hexadec-5-ynoic acid
CID 15958429
tetracos-12-ynedioic acid
CID 14631215
7-phenylhept-6-yn-2-one
CID 11084575
non-5-yn-2-one
CID 14901661
octadeca-4,7-diynoic acid
CID 5312649
methyl 7-oxooct-2-ynoate
CID 10352074
icosa-5,11,14-triynoic acid
CID 3082413

Frequently Asked Questions

What is the IUPAC name of 9-oxodec-4-ynoic acid?
The IUPAC name of 9-oxodec-4-ynoic acid (CID 12893740) is 9-oxodec-4-ynoic acid.
What is the SMILES notation for 9-oxodec-4-ynoic acid?
The canonical SMILES for 9-oxodec-4-ynoic acid is CC(=O)CCCC#CCCC(=O)O.
What is the InChIKey of 9-oxodec-4-ynoic acid?
The InChIKey is LPDJDMBEWSEWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h3,5-8H2,1H3,(H,12,13).
What are the key properties of 9-oxodec-4-ynoic acid?
9-oxodec-4-ynoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxodec-4-ynoic acid is sourced from PubChem (CID 12893740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).