2,2-bis(prop-2-enyl)butanedioic acid

C10H14O4 — CID 54379442

IUPAC2,2-bis(prop-2-enyl)butanedioic acid
SMILESC=CCC(CC=C)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O4/c1-3-5-10(6-4-2,9(13)14)7-8(11)12/h3-4H,1-2,5-7H2,(H,11,12)(H,13,14)
InChIKeyUYXHOZUBAWRZBV-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.68
Rot. Bonds7

About 2,2-bis(prop-2-enyl)butanedioic acid

2,2-bis(prop-2-enyl)butanedioic acid (PubChem CID 54379442) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2,2-bis(prop-2-enyl)butanedioic acid.

Molecular Properties

Compound Name2,2-bis(prop-2-enyl)butanedioic acid
PubChem CID54379442
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2,2-bis(prop-2-enyl)butanedioic acid
SMILESC=CCC(CC=C)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O4/c1-3-5-10(6-4-2,9(13)14)7-8(11)12/h3-4H,1-2,5-7H2,(H,11,12)(H,13,14)
InChIKeyUYXHOZUBAWRZBV-UHFFFAOYSA-N
XLogP1.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enyl)butanedioic acid?
The IUPAC name of 2,2-bis(prop-2-enyl)butanedioic acid (CID 54379442) is 2,2-bis(prop-2-enyl)butanedioic acid.
What is the SMILES notation for 2,2-bis(prop-2-enyl)butanedioic acid?
The canonical SMILES for 2,2-bis(prop-2-enyl)butanedioic acid is C=CCC(CC=C)(CC(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(prop-2-enyl)butanedioic acid?
The InChIKey is UYXHOZUBAWRZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-5-10(6-4-2,9(13)14)7-8(11)12/h3-4H,1-2,5-7H2,(H,11,12)(H,13,14).
What are the key properties of 2,2-bis(prop-2-enyl)butanedioic acid?
2,2-bis(prop-2-enyl)butanedioic acid has a molecular weight of 198.22 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enyl)butanedioic acid is sourced from PubChem (CID 54379442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).