dimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate

C17H18O4 — CID 171833712

IUPACdimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1C=C(c2ccccc2)CCC1
InChIInChI=1S/C17H18O4/c1-20-16(18)15(17(19)21-2)14-10-6-9-13(11-14)12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyITKIBTMREJKJDL-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.90
Rot. Bonds3

About dimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate

dimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate (PubChem CID 171833712) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is dimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate
PubChem CID171833712
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namedimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1C=C(c2ccccc2)CCC1
InChIInChI=1S/C17H18O4/c1-20-16(18)15(17(19)21-2)14-10-6-9-13(11-14)12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyITKIBTMREJKJDL-UHFFFAOYSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.90
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-(3-phenylcyclohex-2-en-1-ylidene)propanedioate?
The IUPAC name of dimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate (CID 171833712) is dimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate?
The canonical SMILES for dimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate is COC(=O)C(C(=O)OC)=C1C=C(c2ccccc2)CCC1.
What is the InChIKey of dimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate?
The InChIKey is ITKIBTMREJKJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-20-16(18)15(17(19)21-2)14-10-6-9-13(11-14)12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3.
What are the key properties of dimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate?
dimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate has a molecular weight of 286.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate is sourced from PubChem (CID 171833712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).