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

C8H12O4 — CID 135056933

IUPAC(Z)-3-acetyloxy-2-methylpent-3-enoic acid
SMILESC/C=C(\OC(C)=O)C(C)C(=O)O
InChIInChI=1S/C8H12O4/c1-4-7(12-6(3)9)5(2)8(10)11/h4-5H,1-3H3,(H,10,11)/b7-4-
InChIKeyGYAQYGBKOVNQMT-DAXSKMNVSA-N
MW172.18 g/mol
LogP1.17
Rot. Bonds3

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

(Z)-3-acetyloxy-2-methylpent-3-enoic acid (PubChem CID 135056933) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (Z)-3-acetyloxy-2-methylpent-3-enoic acid.

Molecular Properties

Compound Name(Z)-3-acetyloxy-2-methylpent-3-enoic acid
PubChem CID135056933
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(Z)-3-acetyloxy-2-methylpent-3-enoic acid
SMILESC/C=C(\OC(C)=O)C(C)C(=O)O
InChIInChI=1S/C8H12O4/c1-4-7(12-6(3)9)5(2)8(10)11/h4-5H,1-3H3,(H,10,11)/b7-4-
InChIKeyGYAQYGBKOVNQMT-DAXSKMNVSA-N
XLogP1.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2R)-2,3-dimethylpent-3-enoic acid
CID 14452500
3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid
CID 88834579
1-oxopropan-2-yloxycarbonyl acetate
CID 57152408
3-ethylidene-2-methylhex-5-enoic acid
CID 173012377
CID 160689228
CID 160689228
2-methylpropanoic acid;ruthenium
CID 88674751
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523
ethyl 3-acetyloxy-4-methylpent-2-enoate
CID 71368542
3-chloro-2-methylbut-3-enoic acid;ethenyl acetate
CID 174859664
acetyl acetate;bis(trifluoroborane)
CID 87483459
acetyl 3-methyl-2-oxobutanoate
CID 154209478

Frequently Asked Questions

What is the IUPAC name of (Z)-3-acetyloxy-2-methylpent-3-enoic acid?
The IUPAC name of (Z)-3-acetyloxy-2-methylpent-3-enoic acid (CID 135056933) is (Z)-3-acetyloxy-2-methylpent-3-enoic acid.
What is the SMILES notation for (Z)-3-acetyloxy-2-methylpent-3-enoic acid?
The canonical SMILES for (Z)-3-acetyloxy-2-methylpent-3-enoic acid is C/C=C(\OC(C)=O)C(C)C(=O)O.
What is the InChIKey of (Z)-3-acetyloxy-2-methylpent-3-enoic acid?
The InChIKey is GYAQYGBKOVNQMT-DAXSKMNVSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-7(12-6(3)9)5(2)8(10)11/h4-5H,1-3H3,(H,10,11)/b7-4-.
What are the key properties of (Z)-3-acetyloxy-2-methylpent-3-enoic acid?
(Z)-3-acetyloxy-2-methylpent-3-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-acetyloxy-2-methylpent-3-enoic acid is sourced from PubChem (CID 135056933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).