2-ethylidenebutanedioic acid;prop-2-enoic acid

C9H12O6 — CID 162112732

IUPAC2-ethylidenebutanedioic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CC=C(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O4.C3H4O2/c1-2-4(6(9)10)3-5(7)8;1-2-3(4)5/h2H,3H2,1H3,(H,7,8)(H,9,10);2H,1H2,(H,4,5)
InChIKeyZGJBKLDELXQWCH-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.75
Rot. Bonds4

About 2-ethylidenebutanedioic acid;prop-2-enoic acid

2-ethylidenebutanedioic acid;prop-2-enoic acid (PubChem CID 162112732) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 2-ethylidenebutanedioic acid;prop-2-enoic acid.

Molecular Properties

Compound Name2-ethylidenebutanedioic acid;prop-2-enoic acid
PubChem CID162112732
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name2-ethylidenebutanedioic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CC=C(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O4.C3H4O2/c1-2-4(6(9)10)3-5(7)8;1-2-3(4)5/h2H,3H2,1H3,(H,7,8)(H,9,10);2H,1H2,(H,4,5)
InChIKeyZGJBKLDELXQWCH-UHFFFAOYSA-N
XLogP0.75
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(prop-1-ene);prop-2-enoic acid
CID 118194844
(2E)-2-[(E)-but-2-enylidene]butanedioic acid
CID 87666227
methanol;prop-2-enoic acid
CID 159043362
2-(2-prop-2-enoyloxyethyl)but-2-enoic acid
CID 91538853
ethanol;prop-2-enoic acid
CID 159350313
decanedioic acid;prop-2-enoic acid
CID 87433899
ethenol;3-oxobutanoic acid
CID 87303365
N-methylethanamine;prop-2-enoic acid
CID 87363958
CID 173373039
CID 173373039
heptadecane;prop-2-enoic acid
CID 158681422
(2Z)-2-(fluoromethylidene)butanedioic acid
CID 155605654
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512

Frequently Asked Questions

What is the IUPAC name of 2-ethylidenebutanedioic acid;prop-2-enoic acid?
The IUPAC name of 2-ethylidenebutanedioic acid;prop-2-enoic acid (CID 162112732) is 2-ethylidenebutanedioic acid;prop-2-enoic acid.
What is the SMILES notation for 2-ethylidenebutanedioic acid;prop-2-enoic acid?
The canonical SMILES for 2-ethylidenebutanedioic acid;prop-2-enoic acid is C=CC(=O)O.CC=C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-ethylidenebutanedioic acid;prop-2-enoic acid?
The InChIKey is ZGJBKLDELXQWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.C3H4O2/c1-2-4(6(9)10)3-5(7)8;1-2-3(4)5/h2H,3H2,1H3,(H,7,8)(H,9,10);2H,1H2,(H,4,5).
What are the key properties of 2-ethylidenebutanedioic acid;prop-2-enoic acid?
2-ethylidenebutanedioic acid;prop-2-enoic acid has a molecular weight of 216.19 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylidenebutanedioic acid;prop-2-enoic acid is sourced from PubChem (CID 162112732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).