1-O-butyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate

C21H28O4 — CID 91710008

IUPAC1-O-butyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CC=CCC1C(=O)OCCCc1ccccc1
InChIInChI=1S/C21H28O4/c1-2-3-15-24-20(22)18-13-7-8-14-19(18)21(23)25-16-9-12-17-10-5-4-6-11-17/h4-8,10-11,18-19H,2-3,9,12-16H2,1H3
InChIKeyMVQIXQSCRIFICV-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.09
Rot. Bonds9

About 1-O-butyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate

1-O-butyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91710008) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-O-butyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91710008
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name1-O-butyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CC=CCC1C(=O)OCCCc1ccccc1
InChIInChI=1S/C21H28O4/c1-2-3-15-24-20(22)18-13-7-8-14-19(18)21(23)25-16-9-12-17-10-5-4-6-11-17/h4-8,10-11,18-19H,2-3,9,12-16H2,1H3
InChIKeyMVQIXQSCRIFICV-UHFFFAOYSA-N
XLogP4.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate (CID 91710008) is 1-O-butyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate is CCCCOC(=O)C1CC=CCC1C(=O)OCCCc1ccccc1.
What is the InChIKey of 1-O-butyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is MVQIXQSCRIFICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-2-3-15-24-20(22)18-13-7-8-14-19(18)21(23)25-16-9-12-17-10-5-4-6-11-17/h4-8,10-11,18-19H,2-3,9,12-16H2,1H3.
What are the key properties of 1-O-butyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate?
1-O-butyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 344.45 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-(3-phenylpropyl) cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91710008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).