2,2-bis(but-1-enyl)butanedioic acid

C12H18O4 — CID 54183717

IUPAC2,2-bis(but-1-enyl)butanedioic acid
SMILESCCC=CC(C=CCC)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18O4/c1-3-5-7-12(11(15)16,8-6-4-2)9-10(13)14/h5-8H,3-4,9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPDQWUFMMIZFGDP-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.46
Rot. Bonds7

About 2,2-bis(but-1-enyl)butanedioic acid

2,2-bis(but-1-enyl)butanedioic acid (PubChem CID 54183717) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2,2-bis(but-1-enyl)butanedioic acid.

Molecular Properties

Compound Name2,2-bis(but-1-enyl)butanedioic acid
PubChem CID54183717
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2,2-bis(but-1-enyl)butanedioic acid
SMILESCCC=CC(C=CCC)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18O4/c1-3-5-7-12(11(15)16,8-6-4-2)9-10(13)14/h5-8H,3-4,9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPDQWUFMMIZFGDP-UHFFFAOYSA-N
XLogP2.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Disodium tetrapropenyl succinate
CID 18000679
2,2,5-Trimethylhex-4-enoic acid
CID 550173
Butanedioic acid, 2-(tetrapropenyl)-, potassium salt (1:2)
CID 85470825
Dec-1-enylsuccinic acid
CID 6365755
1-Octenylsuccinic acid, (1E)-
CID 11276246
1,2-Dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 18778936
2-(1-Octen-1-yl)butanedioic acid
CID 20981722
cis-2-Octenylsuccinic acid
CID 129887370
3-(Methoxycarbonyl)-2,2,3-tri(prop-1-en-1-yl)hex-4-enoate
CID 71371464
(E)-6,6-dimethylhept-3-enoic acid
CID 12688313
1,2-Dimethylcyclohexa-2,5-diene-1-carboxylic acid
CID 14223613
(E)-2,2-dimethylhex-4-enoic acid
CID 12923899

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(but-1-enyl)butanedioic acid?
The IUPAC name of 2,2-bis(but-1-enyl)butanedioic acid (CID 54183717) is 2,2-bis(but-1-enyl)butanedioic acid.
What is the SMILES notation for 2,2-bis(but-1-enyl)butanedioic acid?
The canonical SMILES for 2,2-bis(but-1-enyl)butanedioic acid is CCC=CC(C=CCC)(CC(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(but-1-enyl)butanedioic acid?
The InChIKey is PDQWUFMMIZFGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-5-7-12(11(15)16,8-6-4-2)9-10(13)14/h5-8H,3-4,9H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-bis(but-1-enyl)butanedioic acid?
2,2-bis(but-1-enyl)butanedioic acid has a molecular weight of 226.27 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(but-1-enyl)butanedioic acid is sourced from PubChem (CID 54183717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).