5-oxooct-6-ynoic acid

C8H10O3 — CID 91086168

IUPAC5-oxooct-6-ynoic acid
SMILESCC#CC(=O)CCCC(=O)O
InChIInChI=1S/C8H10O3/c1-2-4-7(9)5-3-6-8(10)11/h3,5-6H2,1H3,(H,10,11)
InChIKeySUVXSKWLKGYXMR-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.83
Rot. Bonds4

About 5-oxooct-6-ynoic acid

5-oxooct-6-ynoic acid (PubChem CID 91086168) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 5-oxooct-6-ynoic acid.

Molecular Properties

Compound Name5-oxooct-6-ynoic acid
PubChem CID91086168
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name5-oxooct-6-ynoic acid
SMILESCC#CC(=O)CCCC(=O)O
InChIInChI=1S/C8H10O3/c1-2-4-7(9)5-3-6-8(10)11/h3,5-6H2,1H3,(H,10,11)
InChIKeySUVXSKWLKGYXMR-UHFFFAOYSA-N
XLogP0.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-oxooct-6-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

chloromethane;pentanedioic acid
CID 159659659
erbium;pentanedioic acid
CID 87931794
azane;bis(pentanedioic acid)
CID 138524332
pentanedioic acid;stibane
CID 173344083
CID 87067075
CID 87067075
6-(but-2-ynoylamino)hexanoic acid
CID 107986364
gold;heptanedioic acid
CID 174896169
isocyanic acid;pentanedioic acid
CID 172714238
acetamide;pentanedioic acid
CID 160895913
non-7-ynoic acid
CID 549239
methanol;tridecanedioic acid
CID 175511493
hydrazine;pentanedioic acid;dihydrate
CID 172730564

Frequently Asked Questions

What is the IUPAC name of 5-oxooct-6-ynoic acid?
The IUPAC name of 5-oxooct-6-ynoic acid (CID 91086168) is 5-oxooct-6-ynoic acid.
What is the SMILES notation for 5-oxooct-6-ynoic acid?
The canonical SMILES for 5-oxooct-6-ynoic acid is CC#CC(=O)CCCC(=O)O.
What is the InChIKey of 5-oxooct-6-ynoic acid?
The InChIKey is SUVXSKWLKGYXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-2-4-7(9)5-3-6-8(10)11/h3,5-6H2,1H3,(H,10,11).
What are the key properties of 5-oxooct-6-ynoic acid?
5-oxooct-6-ynoic acid has a molecular weight of 154.16 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxooct-6-ynoic acid is sourced from PubChem (CID 91086168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).