2-but-1-en-2-yl-2-methylpropanedioic acid

C8H12O4 — CID 11948248

IUPAC2-but-1-en-2-yl-2-methylpropanedioic acid
SMILESC=C(CC)C(C)(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O4/c1-4-5(2)8(3,6(9)10)7(11)12/h2,4H2,1,3H3,(H,9,10)(H,11,12)
InChIKeyIEWOXZOJKWFOBH-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.13
Rot. Bonds4

About 2-but-1-en-2-yl-2-methylpropanedioic acid

2-but-1-en-2-yl-2-methylpropanedioic acid (PubChem CID 11948248) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-but-1-en-2-yl-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-but-1-en-2-yl-2-methylpropanedioic acid
PubChem CID11948248
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-but-1-en-2-yl-2-methylpropanedioic acid
SMILESC=C(CC)C(C)(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O4/c1-4-5(2)8(3,6(9)10)7(11)12/h2,4H2,1,3H3,(H,9,10)(H,11,12)
InChIKeyIEWOXZOJKWFOBH-UHFFFAOYSA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.13
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-but-1-en-2-yl-2-methylpropanedioic acid?
The IUPAC name of 2-but-1-en-2-yl-2-methylpropanedioic acid (CID 11948248) is 2-but-1-en-2-yl-2-methylpropanedioic acid.
What is the SMILES notation for 2-but-1-en-2-yl-2-methylpropanedioic acid?
The canonical SMILES for 2-but-1-en-2-yl-2-methylpropanedioic acid is C=C(CC)C(C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-but-1-en-2-yl-2-methylpropanedioic acid?
The InChIKey is IEWOXZOJKWFOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-5(2)8(3,6(9)10)7(11)12/h2,4H2,1,3H3,(H,9,10)(H,11,12).
What are the key properties of 2-but-1-en-2-yl-2-methylpropanedioic acid?
2-but-1-en-2-yl-2-methylpropanedioic acid has a molecular weight of 172.18 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-en-2-yl-2-methylpropanedioic acid is sourced from PubChem (CID 11948248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).