dimethyl 2-cyclohexyl-4-methylidenepentanedioate

C14H22O4 — CID 12037870

IUPACdimethyl 2-cyclohexyl-4-methylidenepentanedioate
SMILESC=C(CC(C(=O)OC)C1CCCCC1)C(=O)OC
InChIInChI=1S/C14H22O4/c1-10(13(15)17-2)9-12(14(16)18-3)11-7-5-4-6-8-11/h11-12H,1,4-9H2,2-3H3
InChIKeyGAEMZVATOHTOAM-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.48
Rot. Bonds5

About dimethyl 2-cyclohexyl-4-methylidenepentanedioate

dimethyl 2-cyclohexyl-4-methylidenepentanedioate (PubChem CID 12037870) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is dimethyl 2-cyclohexyl-4-methylidenepentanedioate.

Molecular Properties

Compound Namedimethyl 2-cyclohexyl-4-methylidenepentanedioate
PubChem CID12037870
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namedimethyl 2-cyclohexyl-4-methylidenepentanedioate
SMILESC=C(CC(C(=O)OC)C1CCCCC1)C(=O)OC
InChIInChI=1S/C14H22O4/c1-10(13(15)17-2)9-12(14(16)18-3)11-7-5-4-6-8-11/h11-12H,1,4-9H2,2-3H3
InChIKeyGAEMZVATOHTOAM-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyclohexyl-4-methylidenepentanedioate?
The IUPAC name of dimethyl 2-cyclohexyl-4-methylidenepentanedioate (CID 12037870) is dimethyl 2-cyclohexyl-4-methylidenepentanedioate.
What is the SMILES notation for dimethyl 2-cyclohexyl-4-methylidenepentanedioate?
The canonical SMILES for dimethyl 2-cyclohexyl-4-methylidenepentanedioate is C=C(CC(C(=O)OC)C1CCCCC1)C(=O)OC.
What is the InChIKey of dimethyl 2-cyclohexyl-4-methylidenepentanedioate?
The InChIKey is GAEMZVATOHTOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-10(13(15)17-2)9-12(14(16)18-3)11-7-5-4-6-8-11/h11-12H,1,4-9H2,2-3H3.
What are the key properties of dimethyl 2-cyclohexyl-4-methylidenepentanedioate?
dimethyl 2-cyclohexyl-4-methylidenepentanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyclohexyl-4-methylidenepentanedioate is sourced from PubChem (CID 12037870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).