benzene;2-but-3-enylpropanedioic acid

C13H16O4 — CID 174917168

IUPACbenzene;2-but-3-enylpropanedioic acid
SMILESC=CCCC(C(=O)O)C(=O)O.c1ccccc1
InChIInChI=1S/C7H10O4.C6H6/c1-2-3-4-5(6(8)9)7(10)11;1-2-4-6-5-3-1/h2,5H,1,3-4H2,(H,8,9)(H,10,11);1-6H
InChIKeyZFYSCKAFWSBRGT-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.42
Rot. Bonds5

About benzene;2-but-3-enylpropanedioic acid

benzene;2-but-3-enylpropanedioic acid (PubChem CID 174917168) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is benzene;2-but-3-enylpropanedioic acid.

Molecular Properties

Compound Namebenzene;2-but-3-enylpropanedioic acid
PubChem CID174917168
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namebenzene;2-but-3-enylpropanedioic acid
SMILESC=CCCC(C(=O)O)C(=O)O.c1ccccc1
InChIInChI=1S/C7H10O4.C6H6/c1-2-3-4-5(6(8)9)7(10)11;1-2-4-6-5-3-1/h2,5H,1,3-4H2,(H,8,9)(H,10,11);1-6H
InChIKeyZFYSCKAFWSBRGT-UHFFFAOYSA-N
XLogP2.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.42
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 benzene;2-but-3-enylpropanedioic acid?
The IUPAC name of benzene;2-but-3-enylpropanedioic acid (CID 174917168) is benzene;2-but-3-enylpropanedioic acid.
What is the SMILES notation for benzene;2-but-3-enylpropanedioic acid?
The canonical SMILES for benzene;2-but-3-enylpropanedioic acid is C=CCCC(C(=O)O)C(=O)O.c1ccccc1.
What is the InChIKey of benzene;2-but-3-enylpropanedioic acid?
The InChIKey is ZFYSCKAFWSBRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4.C6H6/c1-2-3-4-5(6(8)9)7(10)11;1-2-4-6-5-3-1/h2,5H,1,3-4H2,(H,8,9)(H,10,11);1-6H.
What are the key properties of benzene;2-but-3-enylpropanedioic acid?
benzene;2-but-3-enylpropanedioic acid has a molecular weight of 236.27 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-but-3-enylpropanedioic acid is sourced from PubChem (CID 174917168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).