2,2-dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid

C12H18O6 — CID 122480819

IUPAC2,2-dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(CC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C8H12O4.C4H6O2/c1-5(6(9)10)4-8(2,3)7(11)12;1-3(2)4(5)6/h1,4H2,2-3H3,(H,9,10)(H,11,12);1H2,2H3,(H,5,6)
InChIKeyOKMQBQILDYYYSD-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.78
Rot. Bonds5

About 2,2-dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid

2,2-dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid (PubChem CID 122480819) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2,2-dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid
PubChem CID122480819
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name2,2-dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(CC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C8H12O4.C4H6O2/c1-5(6(9)10)4-8(2,3)7(11)12;1-3(2)4(5)6/h1,4H2,2-3H3,(H,9,10)(H,11,12);1H2,2H3,(H,5,6)
InChIKeyOKMQBQILDYYYSD-UHFFFAOYSA-N
XLogP1.78
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2,2-dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid?
The IUPAC name of 2,2-dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid (CID 122480819) is 2,2-dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for 2,2-dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid?
The canonical SMILES for 2,2-dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(CC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid?
The InChIKey is OKMQBQILDYYYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C4H6O2/c1-5(6(9)10)4-8(2,3)7(11)12;1-3(2)4(5)6/h1,4H2,2-3H3,(H,9,10)(H,11,12);1H2,2H3,(H,5,6).
What are the key properties of 2,2-dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid?
2,2-dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid has a molecular weight of 258.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-methylidenepentanedioic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 122480819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).