2-[2-methyl-1-(2-methylcyclohexyl)propylidene]propanedioic acid

C14H22O4 — CID 90311006

IUPAC2-[2-methyl-1-(2-methylcyclohexyl)propylidene]propanedioic acid
SMILESCC(C)C(=C(C(=O)O)C(=O)O)C1CCCCC1C
InChIInChI=1S/C14H22O4/c1-8(2)11(12(13(15)16)14(17)18)10-7-5-4-6-9(10)3/h8-10H,4-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKKFWAOHELMBLNF-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.93
Rot. Bonds4

About 2-[2-methyl-1-(2-methylcyclohexyl)propylidene]propanedioic acid

2-[2-methyl-1-(2-methylcyclohexyl)propylidene]propanedioic acid (PubChem CID 90311006) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[2-methyl-1-(2-methylcyclohexyl)propylidene]propanedioic acid.

Molecular Properties

Compound Name2-[2-methyl-1-(2-methylcyclohexyl)propylidene]propanedioic acid
PubChem CID90311006
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-[2-methyl-1-(2-methylcyclohexyl)propylidene]propanedioic acid
SMILESCC(C)C(=C(C(=O)O)C(=O)O)C1CCCCC1C
InChIInChI=1S/C14H22O4/c1-8(2)11(12(13(15)16)14(17)18)10-7-5-4-6-9(10)3/h8-10H,4-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKKFWAOHELMBLNF-UHFFFAOYSA-N
XLogP2.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.93
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-methyl-1-(2-methylcyclohexyl)propylidene]propanedioic acid?
The IUPAC name of 2-[2-methyl-1-(2-methylcyclohexyl)propylidene]propanedioic acid (CID 90311006) is 2-[2-methyl-1-(2-methylcyclohexyl)propylidene]propanedioic acid.
What is the SMILES notation for 2-[2-methyl-1-(2-methylcyclohexyl)propylidene]propanedioic acid?
The canonical SMILES for 2-[2-methyl-1-(2-methylcyclohexyl)propylidene]propanedioic acid is CC(C)C(=C(C(=O)O)C(=O)O)C1CCCCC1C.
What is the InChIKey of 2-[2-methyl-1-(2-methylcyclohexyl)propylidene]propanedioic acid?
The InChIKey is KKFWAOHELMBLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-8(2)11(12(13(15)16)14(17)18)10-7-5-4-6-9(10)3/h8-10H,4-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-methyl-1-(2-methylcyclohexyl)propylidene]propanedioic acid?
2-[2-methyl-1-(2-methylcyclohexyl)propylidene]propanedioic acid has a molecular weight of 254.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-(2-methylcyclohexyl)propylidene]propanedioic acid is sourced from PubChem (CID 90311006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).