2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate

C11H14O6 — CID 87416560

IUPAC2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate
SMILESC=C(CC(=O)O)C(=O)O.C=CCOC(=O)C=C
InChIInChI=1S/C6H8O2.C5H6O4/c1-3-5-8-6(7)4-2;1-3(5(8)9)2-4(6)7/h3-4H,1-2,5H2;1-2H2,(H,6,7)(H,8,9)
InChIKeyDACMTNVGKLZHJB-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.00
Rot. Bonds6

About 2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate

2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate (PubChem CID 87416560) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate.

Molecular Properties

Compound Name2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate
PubChem CID87416560
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate
SMILESC=C(CC(=O)O)C(=O)O.C=CCOC(=O)C=C
InChIInChI=1S/C6H8O2.C5H6O4/c1-3-5-8-6(7)4-2;1-3(5(8)9)2-4(6)7/h3-4H,1-2,5H2;1-2H2,(H,6,7)(H,8,9)
InChIKeyDACMTNVGKLZHJB-UHFFFAOYSA-N
XLogP1.00
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 88746751
methane;prop-2-enyl prop-2-enoate
CID 87568259
1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 86751954
buta-1,3-diene;prop-2-enyl prop-2-enoate
CID 87253709
2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate
CID 87208594
2-methylbuta-1,3-diene;2-methylidenebutanedioic acid
CID 162113299
ethenoxyethene;2-methylidenebutanedioic acid
CID 159680731
2-methylidenebutanedioic acid;zirconium
CID 158245785
methane;2-methylidenebutanedioic acid
CID 158038738
acetylene;2-methylidenebutanedioic acid;urea
CID 157377951
2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid
CID 88572930
potassium;sodium;hydride;2-methylidenebutanedioic acid
CID 174838643

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate?
The IUPAC name of 2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate (CID 87416560) is 2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate.
What is the SMILES notation for 2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate?
The canonical SMILES for 2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate is C=C(CC(=O)O)C(=O)O.C=CCOC(=O)C=C.
What is the InChIKey of 2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate?
The InChIKey is DACMTNVGKLZHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.C5H6O4/c1-3-5-8-6(7)4-2;1-3(5(8)9)2-4(6)7/h3-4H,1-2,5H2;1-2H2,(H,6,7)(H,8,9).
What are the key properties of 2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate?
2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate has a molecular weight of 242.23 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate is sourced from PubChem (CID 87416560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).