2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid

C12H18O4 — CID 87601796

IUPAC2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid
SMILESC=CCC(C/C=C/CCC)(C(=O)O)C(=O)O
InChIInChI=1S/C12H18O4/c1-3-5-6-7-9-12(8-4-2,10(13)14)11(15)16/h4,6-7H,2-3,5,8-9H2,1H3,(H,13,14)(H,15,16)/b7-6+
InChIKeyNQACQSJPUBBAQD-VOTSOKGWSA-N
MW226.27 g/mol
LogP2.46
Rot. Bonds8

About 2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid

2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid (PubChem CID 87601796) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid.

Molecular Properties

Compound Name2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid
PubChem CID87601796
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid
SMILESC=CCC(C/C=C/CCC)(C(=O)O)C(=O)O
InChIInChI=1S/C12H18O4/c1-3-5-6-7-9-12(8-4-2,10(13)14)11(15)16/h4,6-7H,2-3,5,8-9H2,1H3,(H,13,14)(H,15,16)/b7-6+
InChIKeyNQACQSJPUBBAQD-VOTSOKGWSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid?
The IUPAC name of 2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid (CID 87601796) is 2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid.
What is the SMILES notation for 2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid?
The canonical SMILES for 2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid is C=CCC(C/C=C/CCC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid?
The InChIKey is NQACQSJPUBBAQD-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-5-6-7-9-12(8-4-2,10(13)14)11(15)16/h4,6-7H,2-3,5,8-9H2,1H3,(H,13,14)(H,15,16)/b7-6+.
What are the key properties of 2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid?
2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid has a molecular weight of 226.27 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid is sourced from PubChem (CID 87601796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).