2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid

C11H16O7 — CID 174880075

IUPAC2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid
SMILESC=CC(=O)OC(C)C(C)OC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H16O7/c1-4-10(14)18-7(3)6(2)17-8(11(15)16)5-9(12)13/h4,6-8H,1,5H2,2-3H3,(H,12,13)(H,15,16)
InChIKeyZZBFATXQBJALMU-UHFFFAOYSA-N
MW260.24 g/mol
LogP0.44
Rot. Bonds8

About 2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid

2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid (PubChem CID 174880075) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is 2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid.

Molecular Properties

Compound Name2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid
PubChem CID174880075
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid
SMILESC=CC(=O)OC(C)C(C)OC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H16O7/c1-4-10(14)18-7(3)6(2)17-8(11(15)16)5-9(12)13/h4,6-8H,1,5H2,2-3H3,(H,12,13)(H,15,16)
InChIKeyZZBFATXQBJALMU-UHFFFAOYSA-N
XLogP0.44
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methanol;2-(1-prop-2-enoyloxyethyl)butanedioic acid
CID 174742630
3-ethenoxybutan-2-yl prop-2-enoate
CID 141368584
2-(1-carboxyethoxy)butanedioic acid
CID 18176039
2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid
CID 141125355
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
2-(1-prop-2-enoyloxyprop-2-enyl)butanedioic acid
CID 87111379
4-(3-carboxy-2-prop-2-enoyloxypropanoyl)oxy-3-hydroxy-4-oxobutanoic acid
CID 88836060
2-ethenoxybutanedioic acid
CID 139665249
2-prop-2-enylperoxybutanedioic acid
CID 87646093
4-prop-2-enoyloxypentanoic acid
CID 87568780
2-hydroxybutanedioic acid;methyl prop-2-enoate
CID 174899831
2-acetyloxybutanedioic acid;ethane
CID 90962940

Frequently Asked Questions

What is the IUPAC name of 2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid?
The IUPAC name of 2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid (CID 174880075) is 2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid.
What is the SMILES notation for 2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid?
The canonical SMILES for 2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid is C=CC(=O)OC(C)C(C)OC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid?
The InChIKey is ZZBFATXQBJALMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O7/c1-4-10(14)18-7(3)6(2)17-8(11(15)16)5-9(12)13/h4,6-8H,1,5H2,2-3H3,(H,12,13)(H,15,16).
What are the key properties of 2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid?
2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid has a molecular weight of 260.24 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid is sourced from PubChem (CID 174880075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).