3-methylbut-2-enoic acid;propan-2-one

C8H14O3 — CID 174970520

IUPAC3-methylbut-2-enoic acid;propan-2-one
SMILESCC(C)=CC(=O)O.CC(C)=O
InChIInChI=1S/C5H8O2.C3H6O/c1-4(2)3-5(6)7;1-3(2)4/h3H,1-2H3,(H,6,7);1-2H3
InChIKeySFPSOEJNQMEQRZ-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.63
Rot. Bonds1

About 3-methylbut-2-enoic acid;propan-2-one

3-methylbut-2-enoic acid;propan-2-one (PubChem CID 174970520) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-methylbut-2-enoic acid;propan-2-one.

Molecular Properties

Compound Name3-methylbut-2-enoic acid;propan-2-one
PubChem CID174970520
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-methylbut-2-enoic acid;propan-2-one
SMILESCC(C)=CC(=O)O.CC(C)=O
InChIInChI=1S/C5H8O2.C3H6O/c1-4(2)3-5(6)7;1-3(2)4/h3H,1-2H3,(H,6,7);1-2H3
InChIKeySFPSOEJNQMEQRZ-UHFFFAOYSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azane;3-methylbut-2-enoic acid
CID 21422194
ethene;3-methylbut-2-enoic acid
CID 157400085
calcium;hydride;3-methylbut-2-enoic acid
CID 175564859
dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid
CID 175383399
2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
CID 158806773
3-methylbut-2-enoic acid;propane-1,2,3-triol
CID 161237614
butane-1,3-diol;3-methylbut-2-enoic acid
CID 157144589
CID 139242674
CID 139242674
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
(2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid
CID 101175528
(Z)-3-chlorobut-2-enoic acid;gallane
CID 173230251
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enoic acid;propan-2-one?
The IUPAC name of 3-methylbut-2-enoic acid;propan-2-one (CID 174970520) is 3-methylbut-2-enoic acid;propan-2-one.
What is the SMILES notation for 3-methylbut-2-enoic acid;propan-2-one?
The canonical SMILES for 3-methylbut-2-enoic acid;propan-2-one is CC(C)=CC(=O)O.CC(C)=O.
What is the InChIKey of 3-methylbut-2-enoic acid;propan-2-one?
The InChIKey is SFPSOEJNQMEQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C3H6O/c1-4(2)3-5(6)7;1-3(2)4/h3H,1-2H3,(H,6,7);1-2H3.
What are the key properties of 3-methylbut-2-enoic acid;propan-2-one?
3-methylbut-2-enoic acid;propan-2-one has a molecular weight of 158.20 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enoic acid;propan-2-one is sourced from PubChem (CID 174970520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).