(E)-2-prop-1-en-2-ylbut-2-enoic acid

C7H10O2 — CID 89227365

IUPAC(E)-2-prop-1-en-2-ylbut-2-enoic acid
SMILESC=C(C)/C(=C\C)C(=O)O
InChIInChI=1S/C7H10O2/c1-4-6(5(2)3)7(8)9/h4H,2H2,1,3H3,(H,8,9)/b6-4+
InChIKeyVQISGVAFTYRGJJ-GQCTYLIASA-N
MW126.15 g/mol
LogP1.59
Rot. Bonds2

About (E)-2-prop-1-en-2-ylbut-2-enoic acid

(E)-2-prop-1-en-2-ylbut-2-enoic acid (PubChem CID 89227365) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is (E)-2-prop-1-en-2-ylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-prop-1-en-2-ylbut-2-enoic acid
PubChem CID89227365
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name(E)-2-prop-1-en-2-ylbut-2-enoic acid
SMILESC=C(C)/C(=C\C)C(=O)O
InChIInChI=1S/C7H10O2/c1-4-6(5(2)3)7(8)9/h4H,2H2,1,3H3,(H,8,9)/b6-4+
InChIKeyVQISGVAFTYRGJJ-GQCTYLIASA-N
XLogP1.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethylidenepropanedioic acid
CID 15930801
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
(2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid
CID 88853628
(2E,4E)-4-(fluoromethyl)-2-prop-1-en-2-ylhexa-2,4-dienoic acid
CID 144869305
(2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid
CID 154666909
2-(2-methylprop-2-enylidene)propanedioic acid
CID 87996037
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543
CID 131883821
CID 131883821
acetic acid;2-methylprop-2-enoic acid
CID 21426946
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767

Frequently Asked Questions

What is the IUPAC name of (E)-2-prop-1-en-2-ylbut-2-enoic acid?
The IUPAC name of (E)-2-prop-1-en-2-ylbut-2-enoic acid (CID 89227365) is (E)-2-prop-1-en-2-ylbut-2-enoic acid.
What is the SMILES notation for (E)-2-prop-1-en-2-ylbut-2-enoic acid?
The canonical SMILES for (E)-2-prop-1-en-2-ylbut-2-enoic acid is C=C(C)/C(=C\C)C(=O)O.
What is the InChIKey of (E)-2-prop-1-en-2-ylbut-2-enoic acid?
The InChIKey is VQISGVAFTYRGJJ-GQCTYLIASA-N. The full InChI is InChI=1S/C7H10O2/c1-4-6(5(2)3)7(8)9/h4H,2H2,1,3H3,(H,8,9)/b6-4+.
What are the key properties of (E)-2-prop-1-en-2-ylbut-2-enoic acid?
(E)-2-prop-1-en-2-ylbut-2-enoic acid has a molecular weight of 126.15 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-prop-1-en-2-ylbut-2-enoic acid is sourced from PubChem (CID 89227365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).