4-prop-2-ynoyloxybutanoic acid

C7H8O4 — CID 138460140

IUPAC4-prop-2-ynoyloxybutanoic acid
SMILESC#CC(=O)OCCCC(=O)O
InChIInChI=1S/C7H8O4/c1-2-7(10)11-5-3-4-6(8)9/h1H,3-5H2,(H,8,9)
InChIKeyJXAQGMNAELAFPY-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.03
Rot. Bonds4

About 4-prop-2-ynoyloxybutanoic acid

4-prop-2-ynoyloxybutanoic acid (PubChem CID 138460140) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 4-prop-2-ynoyloxybutanoic acid.

Molecular Properties

Compound Name4-prop-2-ynoyloxybutanoic acid
PubChem CID138460140
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name4-prop-2-ynoyloxybutanoic acid
SMILESC#CC(=O)OCCCC(=O)O
InChIInChI=1S/C7H8O4/c1-2-7(10)11-5-3-4-6(8)9/h1H,3-5H2,(H,8,9)
InChIKeyJXAQGMNAELAFPY-UHFFFAOYSA-N
XLogP0.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-prop-2-ynoyloxyhexyl prop-2-ynoate
CID 26794654
2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 132554863
2-[2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 3761786
1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate
CID 170668318
8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate
CID 139925150
4-aminooxybutanoic acid;hydrochloride
CID 71361272
4-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoic acid
CID 175454355
3-[methyl-bis(trimethylsilyloxy)silyl]propyl prop-2-ynoate
CID 58210252
CID 166530547
CID 166530547
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
6-(prop-2-ynylcarbamoyloxy)hexanoic acid
CID 144591332
bis(ethane-1,2-diamine);hexanedioic acid
CID 88762987

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynoyloxybutanoic acid?
The IUPAC name of 4-prop-2-ynoyloxybutanoic acid (CID 138460140) is 4-prop-2-ynoyloxybutanoic acid.
What is the SMILES notation for 4-prop-2-ynoyloxybutanoic acid?
The canonical SMILES for 4-prop-2-ynoyloxybutanoic acid is C#CC(=O)OCCCC(=O)O.
What is the InChIKey of 4-prop-2-ynoyloxybutanoic acid?
The InChIKey is JXAQGMNAELAFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-2-7(10)11-5-3-4-6(8)9/h1H,3-5H2,(H,8,9).
What are the key properties of 4-prop-2-ynoyloxybutanoic acid?
4-prop-2-ynoyloxybutanoic acid has a molecular weight of 156.14 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynoyloxybutanoic acid is sourced from PubChem (CID 138460140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).