dimethyl 2-(cyclohexylmethylidene)propanedioate

C12H18O4 — CID 10857144

IUPACdimethyl 2-(cyclohexylmethylidene)propanedioate
SMILESCOC(=O)C(=CC1CCCCC1)C(=O)OC
InChIInChI=1S/C12H18O4/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyBHXIMVYAOCEUAI-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds3

About dimethyl 2-(cyclohexylmethylidene)propanedioate

dimethyl 2-(cyclohexylmethylidene)propanedioate (PubChem CID 10857144) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 2-(cyclohexylmethylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(cyclohexylmethylidene)propanedioate
PubChem CID10857144
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 2-(cyclohexylmethylidene)propanedioate
SMILESCOC(=O)C(=CC1CCCCC1)C(=O)OC
InChIInChI=1S/C12H18O4/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyBHXIMVYAOCEUAI-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
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-(cyclohexylmethylidene)propanedioate?
The IUPAC name of dimethyl 2-(cyclohexylmethylidene)propanedioate (CID 10857144) is dimethyl 2-(cyclohexylmethylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(cyclohexylmethylidene)propanedioate?
The canonical SMILES for dimethyl 2-(cyclohexylmethylidene)propanedioate is COC(=O)C(=CC1CCCCC1)C(=O)OC.
What is the InChIKey of dimethyl 2-(cyclohexylmethylidene)propanedioate?
The InChIKey is BHXIMVYAOCEUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-15-11(13)10(12(14)16-2)8-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of dimethyl 2-(cyclohexylmethylidene)propanedioate?
dimethyl 2-(cyclohexylmethylidene)propanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(cyclohexylmethylidene)propanedioate is sourced from PubChem (CID 10857144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).