but-2-enoic acid;2-methylidenebut-3-enoic acid

C9H12O4 — CID 174401029

IUPACbut-2-enoic acid;2-methylidenebut-3-enoic acid
SMILESC=CC(=C)C(=O)O.CC=CC(=O)O
InChIInChI=1S/C5H6O2.C4H6O2/c1-3-4(2)5(6)7;1-2-3-4(5)6/h3H,1-2H2,(H,6,7);2-3H,1H3,(H,5,6)
InChIKeyOERGAKKNUZLTQP-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.46
Rot. Bonds3

About but-2-enoic acid;2-methylidenebut-3-enoic acid

but-2-enoic acid;2-methylidenebut-3-enoic acid (PubChem CID 174401029) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is but-2-enoic acid;2-methylidenebut-3-enoic acid.

Molecular Properties

Compound Namebut-2-enoic acid;2-methylidenebut-3-enoic acid
PubChem CID174401029
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namebut-2-enoic acid;2-methylidenebut-3-enoic acid
SMILESC=CC(=C)C(=O)O.CC=CC(=O)O
InChIInChI=1S/C5H6O2.C4H6O2/c1-3-4(2)5(6)7;1-2-3-4(5)6/h3H,1-2H2,(H,6,7);2-3H,1H3,(H,5,6)
InChIKeyOERGAKKNUZLTQP-UHFFFAOYSA-N
XLogP1.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(Z)-but-2-enoic acid;2-methylprop-2-enoic acid
CID 87787293
azane;2-methylidenebut-3-enoic acid
CID 88748987
(E)-but-2-enoic acid
CID 637090
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
(5Z)-3,4-dimethylidenehepta-1,5-diene;ethane
CID 145140668
(5Z)-3,4-dimethylidenehepta-1,5-diene;ethane
CID 143166172
but-2-enoic acid;phosphane;hydrate
CID 161337391
barium(2+);but-2-enoic acid;hydride
CID 173455030
but-2-enoic acid;formic acid
CID 53399155
2-hydroxyprop-2-enoic acid;bis(prop-2-enoic acid)
CID 87459377
but-2-enoic acid;N-methylmethanamine;hydrochloride
CID 173091669

Frequently Asked Questions

What is the IUPAC name of but-2-enoic acid;2-methylidenebut-3-enoic acid?
The IUPAC name of but-2-enoic acid;2-methylidenebut-3-enoic acid (CID 174401029) is but-2-enoic acid;2-methylidenebut-3-enoic acid.
What is the SMILES notation for but-2-enoic acid;2-methylidenebut-3-enoic acid?
The canonical SMILES for but-2-enoic acid;2-methylidenebut-3-enoic acid is C=CC(=C)C(=O)O.CC=CC(=O)O.
What is the InChIKey of but-2-enoic acid;2-methylidenebut-3-enoic acid?
The InChIKey is OERGAKKNUZLTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2.C4H6O2/c1-3-4(2)5(6)7;1-2-3-4(5)6/h3H,1-2H2,(H,6,7);2-3H,1H3,(H,5,6).
What are the key properties of but-2-enoic acid;2-methylidenebut-3-enoic acid?
but-2-enoic acid;2-methylidenebut-3-enoic acid has a molecular weight of 184.19 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoic acid;2-methylidenebut-3-enoic acid is sourced from PubChem (CID 174401029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).