acetic acid;butanedioic acid;prop-2-enoic acid

C9H14O8 — CID 161289385

IUPACacetic acid;butanedioic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C3H4O2.C2H4O2/c5-3(6)1-2-4(7)8;1-2-3(4)5;1-2(3)4/h1-2H2,(H,5,6)(H,7,8);2H,1H2,(H,4,5);1H3,(H,3,4)
InChIKeyVGDNELGYXXEYEZ-UHFFFAOYSA-N
MW250.20 g/mol
LogP0.28
Rot. Bonds4

About acetic acid;butanedioic acid;prop-2-enoic acid

acetic acid;butanedioic acid;prop-2-enoic acid (PubChem CID 161289385) has the molecular formula C9H14O8 and a molecular weight of 250.20 g/mol. Its IUPAC name is acetic acid;butanedioic acid;prop-2-enoic acid.

Molecular Properties

Compound Nameacetic acid;butanedioic acid;prop-2-enoic acid
PubChem CID161289385
Molecular FormulaC9H14O8
Molecular Weight250.20 g/mol
Exact Mass250.07
IUPAC Nameacetic acid;butanedioic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C3H4O2.C2H4O2/c5-3(6)1-2-4(7)8;1-2-3(4)5;1-2(3)4/h1-2H2,(H,5,6)(H,7,8);2H,1H2,(H,4,5);1H3,(H,3,4)
InChIKeyVGDNELGYXXEYEZ-UHFFFAOYSA-N
XLogP0.28
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;butanedioic acid;(E)-but-2-enedioic acid
CID 158453165
decanedioic acid;prop-2-enoic acid
CID 87433899
methanol;prop-2-enoic acid
CID 159043362
ethanol;prop-2-enoic acid
CID 159350313
butanedioic acid;N-methylethenamine
CID 159613877
octadecanoic acid;bis(prop-2-enoic acid);zinc
CID 173129108
methanethiol;prop-2-enoic acid
CID 158379466
bis(prop-1-ene);prop-2-enoic acid
CID 118194844
lutetium;tris(prop-2-enoic acid)
CID 168865611
prop-2-enoic acid;hydrochloride
CID 22354205
butanedioic acid;ethene
CID 87532899
iron(2+);prop-2-enoic acid
CID 10290804

Frequently Asked Questions

What is the IUPAC name of acetic acid;butanedioic acid;prop-2-enoic acid?
The IUPAC name of acetic acid;butanedioic acid;prop-2-enoic acid (CID 161289385) is acetic acid;butanedioic acid;prop-2-enoic acid.
What is the SMILES notation for acetic acid;butanedioic acid;prop-2-enoic acid?
The canonical SMILES for acetic acid;butanedioic acid;prop-2-enoic acid is C=CC(=O)O.CC(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of acetic acid;butanedioic acid;prop-2-enoic acid?
The InChIKey is VGDNELGYXXEYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C3H4O2.C2H4O2/c5-3(6)1-2-4(7)8;1-2-3(4)5;1-2(3)4/h1-2H2,(H,5,6)(H,7,8);2H,1H2,(H,4,5);1H3,(H,3,4).
What are the key properties of acetic acid;butanedioic acid;prop-2-enoic acid?
acetic acid;butanedioic acid;prop-2-enoic acid has a molecular weight of 250.20 g/mol, XLogP of 0.28, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butanedioic acid;prop-2-enoic acid is sourced from PubChem (CID 161289385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).