2-propan-2-ylidenepentanedioic acid

C8H12O4 — CID 11829911

IUPAC2-propan-2-ylidenepentanedioic acid
SMILESCC(C)=C(CCC(=O)O)C(=O)O
InChIInChI=1S/C8H12O4/c1-5(2)6(8(11)12)3-4-7(9)10/h3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyFMLQKYAZHSLEKX-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.27
Rot. Bonds4

About 2-propan-2-ylidenepentanedioic acid

2-propan-2-ylidenepentanedioic acid (PubChem CID 11829911) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-propan-2-ylidenepentanedioic acid.

Molecular Properties

Compound Name2-propan-2-ylidenepentanedioic acid
PubChem CID11829911
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-propan-2-ylidenepentanedioic acid
SMILESCC(C)=C(CCC(=O)O)C(=O)O
InChIInChI=1S/C8H12O4/c1-5(2)6(8(11)12)3-4-7(9)10/h3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyFMLQKYAZHSLEKX-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylidenepentanedioic acid?
The IUPAC name of 2-propan-2-ylidenepentanedioic acid (CID 11829911) is 2-propan-2-ylidenepentanedioic acid.
What is the SMILES notation for 2-propan-2-ylidenepentanedioic acid?
The canonical SMILES for 2-propan-2-ylidenepentanedioic acid is CC(C)=C(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-propan-2-ylidenepentanedioic acid?
The InChIKey is FMLQKYAZHSLEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(2)6(8(11)12)3-4-7(9)10/h3-4H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-propan-2-ylidenepentanedioic acid?
2-propan-2-ylidenepentanedioic acid has a molecular weight of 172.18 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylidenepentanedioic acid is sourced from PubChem (CID 11829911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).