dimethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate

C14H22O4 — CID 90311005

IUPACdimethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(C)C1CCCCC1C
InChIInChI=1S/C14H22O4/c1-9-7-5-6-8-11(9)10(2)12(13(15)17-3)14(16)18-4/h9,11H,5-8H2,1-4H3
InChIKeyTZMNJYCHSYBGHU-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.48
Rot. Bonds3

About dimethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate

dimethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate (PubChem CID 90311005) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is dimethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate
PubChem CID90311005
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namedimethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(C)C1CCCCC1C
InChIInChI=1S/C14H22O4/c1-9-7-5-6-8-11(9)10(2)12(13(15)17-3)14(16)18-4/h9,11H,5-8H2,1-4H3
InChIKeyTZMNJYCHSYBGHU-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.48
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-[1-(2-methylcyclohexyl)ethylidene]propanedioate?
The IUPAC name of dimethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate (CID 90311005) is dimethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate?
The canonical SMILES for dimethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate is COC(=O)C(C(=O)OC)=C(C)C1CCCCC1C.
What is the InChIKey of dimethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate?
The InChIKey is TZMNJYCHSYBGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-9-7-5-6-8-11(9)10(2)12(13(15)17-3)14(16)18-4/h9,11H,5-8H2,1-4H3.
What are the key properties of dimethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate?
dimethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(2-methylcyclohexyl)ethylidene]propanedioate is sourced from PubChem (CID 90311005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).