2-propan-2-yloxybut-3-enoic acid

C7H12O3 — CID 14067221

IUPAC2-propan-2-yloxybut-3-enoic acid
SMILESC=CC(OC(C)C)C(=O)O
InChIInChI=1S/C7H12O3/c1-4-6(7(8)9)10-5(2)3/h4-6H,1H2,2-3H3,(H,8,9)
InChIKeyFKKQRHUVMNVZTI-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.05
Rot. Bonds4

About 2-propan-2-yloxybut-3-enoic acid

2-propan-2-yloxybut-3-enoic acid (PubChem CID 14067221) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-propan-2-yloxybut-3-enoic acid.

Molecular Properties

Compound Name2-propan-2-yloxybut-3-enoic acid
PubChem CID14067221
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2-propan-2-yloxybut-3-enoic acid
SMILESC=CC(OC(C)C)C(=O)O
InChIInChI=1S/C7H12O3/c1-4-6(7(8)9)10-5(2)3/h4-6H,1H2,2-3H3,(H,8,9)
InChIKeyFKKQRHUVMNVZTI-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxyprop-2-enoxy)but-3-enoic acid
CID 87617356
2-dimethylsilyloxybut-3-enoic acid
CID 154503228
bis(1-carboxyprop-2-enoxy)-oxophosphanium
CID 87520434
carbonic acid;2-propan-2-yloxypropane
CID 158018053
2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one
CID 88747300
3-propan-2-yloxybut-1-ene
CID 91544086
(2E)-3-tert-butylperoxy-2-ethylidenepent-4-enoic acid
CID 19790034
2-[(2R)-but-3-en-2-yl]propanedioic acid
CID 87149049
2,2,2-trifluoroethyl 2-methylbut-3-enoate
CID 88901214
2-(1-methoxyethyl)but-3-enoic acid
CID 20505768
acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium
CID 172768104
2-methylpropanoic acid;ruthenium
CID 88674751

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxybut-3-enoic acid?
The IUPAC name of 2-propan-2-yloxybut-3-enoic acid (CID 14067221) is 2-propan-2-yloxybut-3-enoic acid.
What is the SMILES notation for 2-propan-2-yloxybut-3-enoic acid?
The canonical SMILES for 2-propan-2-yloxybut-3-enoic acid is C=CC(OC(C)C)C(=O)O.
What is the InChIKey of 2-propan-2-yloxybut-3-enoic acid?
The InChIKey is FKKQRHUVMNVZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-6(7(8)9)10-5(2)3/h4-6H,1H2,2-3H3,(H,8,9).
What are the key properties of 2-propan-2-yloxybut-3-enoic acid?
2-propan-2-yloxybut-3-enoic acid has a molecular weight of 144.17 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxybut-3-enoic acid is sourced from PubChem (CID 14067221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).