1-O-ethyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate

C18H22O4 — CID 91703740

IUPAC1-O-ethyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=CCC1C(=O)OCCc1ccccc1
InChIInChI=1S/C18H22O4/c1-2-21-17(19)15-10-6-7-11-16(15)18(20)22-13-12-14-8-4-3-5-9-14/h3-9,15-16H,2,10-13H2,1H3
InChIKeyMSJQIKZXODCXGU-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.92
Rot. Bonds6

About 1-O-ethyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate

1-O-ethyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91703740) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91703740
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name1-O-ethyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=CCC1C(=O)OCCc1ccccc1
InChIInChI=1S/C18H22O4/c1-2-21-17(19)15-10-6-7-11-16(15)18(20)22-13-12-14-8-4-3-5-9-14/h3-9,15-16H,2,10-13H2,1H3
InChIKeyMSJQIKZXODCXGU-UHFFFAOYSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate (CID 91703740) is 1-O-ethyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)C1CC=CCC1C(=O)OCCc1ccccc1.
What is the InChIKey of 1-O-ethyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is MSJQIKZXODCXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-2-21-17(19)15-10-6-7-11-16(15)18(20)22-13-12-14-8-4-3-5-9-14/h3-9,15-16H,2,10-13H2,1H3.
What are the key properties of 1-O-ethyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
1-O-ethyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91703740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).