3-methyl-4-phosphonobut-2-enoic acid

C5H9O5P — CID 54146523

IUPAC3-methyl-4-phosphonobut-2-enoic acid
SMILESCC(=CC(=O)O)CP(=O)(O)O
InChIInChI=1S/C5H9O5P/c1-4(2-5(6)7)3-11(8,9)10/h2H,3H2,1H3,(H,6,7)(H2,8,9,10)
InChIKeyOETMAOGOSNRWQN-UHFFFAOYSA-N
MW180.10 g/mol
LogP0.19
Rot. Bonds3

About 3-methyl-4-phosphonobut-2-enoic acid

3-methyl-4-phosphonobut-2-enoic acid (PubChem CID 54146523) has the molecular formula C5H9O5P and a molecular weight of 180.10 g/mol. Its IUPAC name is 3-methyl-4-phosphonobut-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-phosphonobut-2-enoic acid
PubChem CID54146523
Molecular FormulaC5H9O5P
Molecular Weight180.10 g/mol
Exact Mass180.02
IUPAC Name3-methyl-4-phosphonobut-2-enoic acid
SMILESCC(=CC(=O)O)CP(=O)(O)O
InChIInChI=1S/C5H9O5P/c1-4(2-5(6)7)3-11(8,9)10/h2H,3H2,1H3,(H,6,7)(H2,8,9,10)
InChIKeyOETMAOGOSNRWQN-UHFFFAOYSA-N
XLogP0.19
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.10
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methylpent-2-enoic acid
CID 5473433
(Z)-3-methyl-4-trimethylsilylbut-2-enoic acid
CID 14942072
(E)-4-(2-methoxyethoxy)-3-methylbut-2-enoic acid
CID 63775244
(Z)-4-bromo-3-methylbut-2-enoic acid;ethene
CID 158470113
2-phosphonoacetic acid;prop-2-enoic acid
CID 175306735
2-phosphonoacetic acid;zirconium
CID 87438381
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
N,N-dimethylmethanamine;2-phosphonoacetic acid
CID 174478307
(E)-3,6-dimethylhept-2-enoic acid
CID 21291054
3-methyl-4-(propan-2-ylamino)but-2-enoic acid
CID 103230324
5-acetyloxy-3-methylpent-2-enoic acid
CID 54446505
(2E)-3,7-dimethylnona-2,6-dienoic acid
CID 170842129

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phosphonobut-2-enoic acid?
The IUPAC name of 3-methyl-4-phosphonobut-2-enoic acid (CID 54146523) is 3-methyl-4-phosphonobut-2-enoic acid.
What is the SMILES notation for 3-methyl-4-phosphonobut-2-enoic acid?
The canonical SMILES for 3-methyl-4-phosphonobut-2-enoic acid is CC(=CC(=O)O)CP(=O)(O)O.
What is the InChIKey of 3-methyl-4-phosphonobut-2-enoic acid?
The InChIKey is OETMAOGOSNRWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O5P/c1-4(2-5(6)7)3-11(8,9)10/h2H,3H2,1H3,(H,6,7)(H2,8,9,10).
What are the key properties of 3-methyl-4-phosphonobut-2-enoic acid?
3-methyl-4-phosphonobut-2-enoic acid has a molecular weight of 180.10 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phosphonobut-2-enoic acid is sourced from PubChem (CID 54146523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).