(E)-2-ethylbut-2-enoic acid;hydrate

C6H12O3 — CID 162318068

IUPAC(E)-2-ethylbut-2-enoic acid;hydrate
SMILESC/C=C(\CC)C(=O)O.O
InChIInChI=1S/C6H10O2.H2O/c1-3-5(4-2)6(7)8;/h3H,4H2,1-2H3,(H,7,8);1H2/b5-3+;
InChIKeyCKPQRWFKLPHWLY-WGCWOXMQSA-N
MW132.16 g/mol
LogP0.60
Rot. Bonds2

About (E)-2-ethylbut-2-enoic acid;hydrate

(E)-2-ethylbut-2-enoic acid;hydrate (PubChem CID 162318068) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is (E)-2-ethylbut-2-enoic acid;hydrate.

Molecular Properties

Compound Name(E)-2-ethylbut-2-enoic acid;hydrate
PubChem CID162318068
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name(E)-2-ethylbut-2-enoic acid;hydrate
SMILESC/C=C(\CC)C(=O)O.O
InChIInChI=1S/C6H10O2.H2O/c1-3-5(4-2)6(7)8;/h3H,4H2,1-2H3,(H,7,8);1H2/b5-3+;
InChIKeyCKPQRWFKLPHWLY-WGCWOXMQSA-N
XLogP0.60
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dimethyl but-2-enedioate;2-ethylbut-2-enoic acid
CID 174801636
3-ethylpent-3-en-2-one
CID 54009630
2-(fluoromethyl)but-2-enoic acid
CID 57012215
(2E,4E)-2-ethyl-5-hydroxyhexa-2,4-dienoic acid
CID 142196087
(2E)-2-ethylpenta-2,4-dienoic acid
CID 118517754
(2Z)-2-ethylideneicosanoic acid
CID 130276561
(Z)-but-2-enedioic acid;(Z)-2-ethylbut-2-enedioic acid
CID 134261232
azanium 2-ethylbut-2-enoate
CID 141087619
5-amino-2-ethylpent-2-enoic acid
CID 91086939
acetic acid;(2Z)-2-ethylideneheptanoic acid
CID 87790702
(Z)-4-(dihydroxyamino)-2-ethyl-4-oxobut-2-enoic acid
CID 141187786
(2E)-2-ethyl-7-methylocta-2,6-dienoic acid
CID 88643510

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethylbut-2-enoic acid;hydrate?
The IUPAC name of (E)-2-ethylbut-2-enoic acid;hydrate (CID 162318068) is (E)-2-ethylbut-2-enoic acid;hydrate.
What is the SMILES notation for (E)-2-ethylbut-2-enoic acid;hydrate?
The canonical SMILES for (E)-2-ethylbut-2-enoic acid;hydrate is C/C=C(\CC)C(=O)O.O.
What is the InChIKey of (E)-2-ethylbut-2-enoic acid;hydrate?
The InChIKey is CKPQRWFKLPHWLY-WGCWOXMQSA-N. The full InChI is InChI=1S/C6H10O2.H2O/c1-3-5(4-2)6(7)8;/h3H,4H2,1-2H3,(H,7,8);1H2/b5-3+;.
What are the key properties of (E)-2-ethylbut-2-enoic acid;hydrate?
(E)-2-ethylbut-2-enoic acid;hydrate has a molecular weight of 132.16 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethylbut-2-enoic acid;hydrate is sourced from PubChem (CID 162318068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).