(Z)-3-acetyloxy-2-methylbut-2-enoic acid

C7H10O4 — CID 172687880

IUPAC(Z)-3-acetyloxy-2-methylbut-2-enoic acid
SMILESCC(=O)O/C(C)=C(/C)C(=O)O
InChIInChI=1S/C7H10O4/c1-4(7(9)10)5(2)11-6(3)8/h1-3H3,(H,9,10)/b5-4-
InChIKeyBGWCPBWPURKPGH-PLNGDYQASA-N
MW158.15 g/mol
LogP0.93
Rot. Bonds2

About (Z)-3-acetyloxy-2-methylbut-2-enoic acid

(Z)-3-acetyloxy-2-methylbut-2-enoic acid (PubChem CID 172687880) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (Z)-3-acetyloxy-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-acetyloxy-2-methylbut-2-enoic acid
PubChem CID172687880
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(Z)-3-acetyloxy-2-methylbut-2-enoic acid
SMILESCC(=O)O/C(C)=C(/C)C(=O)O
InChIInChI=1S/C7H10O4/c1-4(7(9)10)5(2)11-6(3)8/h1-3H3,(H,9,10)/b5-4-
InChIKeyBGWCPBWPURKPGH-PLNGDYQASA-N
XLogP0.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid
CID 87964782
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
acetyl acetate;2-oxopropanoic acid;vanadium
CID 174449179
acetyl propanoate;cobalt
CID 88660334
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228
3-ethenoxy-2-methylbut-2-enoic acid
CID 173002780
acetyl acetate;carbanide;gold
CID 87857087
aluminum;acetyl acetate;trichloride
CID 86584360
sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride
CID 175588554
dicalcium;acetyl acetate;hydride
CID 174404063

Frequently Asked Questions

What is the IUPAC name of (Z)-3-acetyloxy-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-3-acetyloxy-2-methylbut-2-enoic acid (CID 172687880) is (Z)-3-acetyloxy-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-3-acetyloxy-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-3-acetyloxy-2-methylbut-2-enoic acid is CC(=O)O/C(C)=C(/C)C(=O)O.
What is the InChIKey of (Z)-3-acetyloxy-2-methylbut-2-enoic acid?
The InChIKey is BGWCPBWPURKPGH-PLNGDYQASA-N. The full InChI is InChI=1S/C7H10O4/c1-4(7(9)10)5(2)11-6(3)8/h1-3H3,(H,9,10)/b5-4-.
What are the key properties of (Z)-3-acetyloxy-2-methylbut-2-enoic acid?
(Z)-3-acetyloxy-2-methylbut-2-enoic acid has a molecular weight of 158.15 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-acetyloxy-2-methylbut-2-enoic acid is sourced from PubChem (CID 172687880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).