2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid

C12H18O4 — CID 90121753

IUPAC2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid
SMILESCC1CCCC(C)C1C=C(C(=O)O)C(=O)O
InChIInChI=1S/C12H18O4/c1-7-4-3-5-8(2)9(7)6-10(11(13)14)12(15)16/h6-9H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJTEINEOWBASSEM-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.15
Rot. Bonds3

About 2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid

2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid (PubChem CID 90121753) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid
PubChem CID90121753
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid
SMILESCC1CCCC(C)C1C=C(C(=O)O)C(=O)O
InChIInChI=1S/C12H18O4/c1-7-4-3-5-8(2)9(7)6-10(11(13)14)12(15)16/h6-9H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJTEINEOWBASSEM-UHFFFAOYSA-N
XLogP2.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid?
The IUPAC name of 2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid (CID 90121753) is 2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid?
The canonical SMILES for 2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid is CC1CCCC(C)C1C=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid?
The InChIKey is JTEINEOWBASSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7-4-3-5-8(2)9(7)6-10(11(13)14)12(15)16/h6-9H,3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid?
2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid has a molecular weight of 226.27 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylcyclohexyl)methylidene]propanedioic acid is sourced from PubChem (CID 90121753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).