2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid

C10H12O6 — CID 87111379

IUPAC2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid
SMILESC=CC(=O)OC(C=C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C10H12O6/c1-3-7(16-9(13)4-2)6(10(14)15)5-8(11)12/h3-4,6-7H,1-2,5H2,(H,11,12)(H,14,15)
InChIKeyZSZGKDVWWPZLRW-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.45
Rot. Bonds7

About 2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid

2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid (PubChem CID 87111379) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid.

Molecular Properties

Compound Name2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid
PubChem CID87111379
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid
SMILESC=CC(=O)OC(C=C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C10H12O6/c1-3-7(16-9(13)4-2)6(10(14)15)5-8(11)12/h3-4,6-7H,1-2,5H2,(H,11,12)(H,14,15)
InChIKeyZSZGKDVWWPZLRW-UHFFFAOYSA-N
XLogP0.45
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.45
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

methanol;2-(1-prop-2-enoyloxyethyl)butanedioic acid
CID 174742630
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid
CID 174880075
3-prop-2-enoyloxypentadecanoic acid
CID 57233107
4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid
CID 88836060
2-hydroxybutanedioic acid;methyl prop-2-enoate
CID 174899831
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
2,2-diethyl-3-prop-2-enoyloxybutanedioic acid
CID 175186733
2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid
CID 87313274
calcium;hydride;2-hydroxybutanedioic acid;methyl prop-2-enoate
CID 174802880
4-prop-2-enoyloxypentanoic acid
CID 87568780
1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate
CID 121316840

Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid?
The IUPAC name of 2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid (CID 87111379) is 2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid.
What is the SMILES notation for 2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid?
The canonical SMILES for 2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid is C=CC(=O)OC(C=C)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid?
The InChIKey is ZSZGKDVWWPZLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-3-7(16-9(13)4-2)6(10(14)15)5-8(11)12/h3-4,6-7H,1-2,5H2,(H,11,12)(H,14,15).
What are the key properties of 2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid?
2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid has a molecular weight of 228.20 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid is sourced from PubChem (CID 87111379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).