3-acetyloxyhept-5-ynoic acid

C9H12O4 — CID 89041267

IUPAC3-acetyloxyhept-5-ynoic acid
SMILESCC#CCC(CC(=O)O)OC(C)=O
InChIInChI=1S/C9H12O4/c1-3-4-5-8(6-9(11)12)13-7(2)10/h8H,5-6H2,1-2H3,(H,11,12)
InChIKeyJYTWVDJBNJWZBU-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds4

About 3-acetyloxyhept-5-ynoic acid

3-acetyloxyhept-5-ynoic acid (PubChem CID 89041267) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-acetyloxyhept-5-ynoic acid.

Molecular Properties

Compound Name3-acetyloxyhept-5-ynoic acid
PubChem CID89041267
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-acetyloxyhept-5-ynoic acid
SMILESCC#CCC(CC(=O)O)OC(C)=O
InChIInChI=1S/C9H12O4/c1-3-4-5-8(6-9(11)12)13-7(2)10/h8H,5-6H2,1-2H3,(H,11,12)
InChIKeyJYTWVDJBNJWZBU-UHFFFAOYSA-N
XLogP0.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-acetyloxyhept-5-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

3-acetyloxypentanoic acid
CID 22152680
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
(3S)-3-prop-1-en-2-ylhept-5-ynoic acid
CID 138976992
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
1-oct-1-en-6-yn-4-yloxyethyl acetate
CID 10878420
(3R)-3-acetyloxynonanoic acid
CID 54016264
3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid
CID 163015444
[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 89059970
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
CID 10286492
(3R,5R)-3,5-diacetyloxyhexacosanoic acid
CID 102203179
methyl 3-acetyloxy-4-cyanobutanoate
CID 23256161

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxyhept-5-ynoic acid?
The IUPAC name of 3-acetyloxyhept-5-ynoic acid (CID 89041267) is 3-acetyloxyhept-5-ynoic acid.
What is the SMILES notation for 3-acetyloxyhept-5-ynoic acid?
The canonical SMILES for 3-acetyloxyhept-5-ynoic acid is CC#CCC(CC(=O)O)OC(C)=O.
What is the InChIKey of 3-acetyloxyhept-5-ynoic acid?
The InChIKey is JYTWVDJBNJWZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-4-5-8(6-9(11)12)13-7(2)10/h8H,5-6H2,1-2H3,(H,11,12).
What are the key properties of 3-acetyloxyhept-5-ynoic acid?
3-acetyloxyhept-5-ynoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxyhept-5-ynoic acid is sourced from PubChem (CID 89041267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).