dimethyl 2-[(2-methylcyclohexyl)methylidene]propanedioate

C13H20O4 — CID 90311059

IUPACdimethyl 2-[(2-methylcyclohexyl)methylidene]propanedioate
SMILESCOC(=O)C(=CC1CCCCC1C)C(=O)OC
InChIInChI=1S/C13H20O4/c1-9-6-4-5-7-10(9)8-11(12(14)16-2)13(15)17-3/h8-10H,4-7H2,1-3H3
InChIKeyOGUZNWFYCYDOPO-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.09
Rot. Bonds3

About dimethyl 2-[(2-methylcyclohexyl)methylidene]propanedioate

dimethyl 2-[(2-methylcyclohexyl)methylidene]propanedioate (PubChem CID 90311059) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 2-[(2-methylcyclohexyl)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-methylcyclohexyl)methylidene]propanedioate
PubChem CID90311059
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 2-[(2-methylcyclohexyl)methylidene]propanedioate
SMILESCOC(=O)C(=CC1CCCCC1C)C(=O)OC
InChIInChI=1S/C13H20O4/c1-9-6-4-5-7-10(9)8-11(12(14)16-2)13(15)17-3/h8-10H,4-7H2,1-3H3
InChIKeyOGUZNWFYCYDOPO-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dimethyl 2-[(2-methylcyclohexyl)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(2-methylcyclohexyl)methylidene]propanedioate (CID 90311059) is dimethyl 2-[(2-methylcyclohexyl)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(2-methylcyclohexyl)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(2-methylcyclohexyl)methylidene]propanedioate is COC(=O)C(=CC1CCCCC1C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-methylcyclohexyl)methylidene]propanedioate?
The InChIKey is OGUZNWFYCYDOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-9-6-4-5-7-10(9)8-11(12(14)16-2)13(15)17-3/h8-10H,4-7H2,1-3H3.
What are the key properties of dimethyl 2-[(2-methylcyclohexyl)methylidene]propanedioate?
dimethyl 2-[(2-methylcyclohexyl)methylidene]propanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-methylcyclohexyl)methylidene]propanedioate is sourced from PubChem (CID 90311059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).