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

C12H18O4 — CID 18781844

IUPAC3-ethyl-2,2-bis(prop-2-enyl)butanedioic acid
SMILESC=CCC(CC=C)(C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C12H18O4/c1-4-7-12(8-5-2,11(15)16)9(6-3)10(13)14/h4-5,9H,1-2,6-8H2,3H3,(H,13,14)(H,15,16)
InChIKeyUWDLFMKTMPWONX-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.32
Rot. Bonds8

About 3-ethyl-2,2-bis(prop-2-enyl)butanedioic acid

3-ethyl-2,2-bis(prop-2-enyl)butanedioic acid (PubChem CID 18781844) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-ethyl-2,2-bis(prop-2-enyl)butanedioic acid.

Molecular Properties

Compound Name3-ethyl-2,2-bis(prop-2-enyl)butanedioic acid
PubChem CID18781844
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-ethyl-2,2-bis(prop-2-enyl)butanedioic acid
SMILESC=CCC(CC=C)(C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C12H18O4/c1-4-7-12(8-5-2,11(15)16)9(6-3)10(13)14/h4-5,9H,1-2,6-8H2,3H3,(H,13,14)(H,15,16)
InChIKeyUWDLFMKTMPWONX-UHFFFAOYSA-N
XLogP2.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.32
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

Tetrahydrophthalic acid
CID 16823
4-Cyclohexene-1,2-dicarboxylic acid, cis-
CID 504243
2-(2-Octen-1-yl)butanedioic acid
CID 3080890
Tetraallylsuccinic acid
CID 15932745
3,6-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 2832711
2-(2-Methylpropyl)pent-4-enoic acid
CID 13010743
4-Cyclohexene-1,2-dicarboxylic acid, trans-
CID 7045644
2-Tert-butylpent-4-enoic acid
CID 13010745
1-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 3019601
3-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 142459
(R,R)-Cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
Methyltetrahydrophthalic acid
CID 152935

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,2-bis(prop-2-enyl)butanedioic acid?
The IUPAC name of 3-ethyl-2,2-bis(prop-2-enyl)butanedioic acid (CID 18781844) is 3-ethyl-2,2-bis(prop-2-enyl)butanedioic acid.
What is the SMILES notation for 3-ethyl-2,2-bis(prop-2-enyl)butanedioic acid?
The canonical SMILES for 3-ethyl-2,2-bis(prop-2-enyl)butanedioic acid is C=CCC(CC=C)(C(=O)O)C(CC)C(=O)O.
What is the InChIKey of 3-ethyl-2,2-bis(prop-2-enyl)butanedioic acid?
The InChIKey is UWDLFMKTMPWONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-7-12(8-5-2,11(15)16)9(6-3)10(13)14/h4-5,9H,1-2,6-8H2,3H3,(H,13,14)(H,15,16).
What are the key properties of 3-ethyl-2,2-bis(prop-2-enyl)butanedioic acid?
3-ethyl-2,2-bis(prop-2-enyl)butanedioic acid has a molecular weight of 226.27 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,2-bis(prop-2-enyl)butanedioic acid is sourced from PubChem (CID 18781844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).