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

C22H30O4 — CID 91703745

IUPAC1-O-hexyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)C1CC=CCC1C(=O)OCCc1ccccc1
InChIInChI=1S/C22H30O4/c1-2-3-4-10-16-25-21(23)19-13-8-9-14-20(19)22(24)26-17-15-18-11-6-5-7-12-18/h5-9,11-12,19-20H,2-4,10,13-17H2,1H3
InChIKeyVBPRPRSWYOEFPZ-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.48
Rot. Bonds10

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

1-O-hexyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91703745) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-O-hexyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-hexyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91703745
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name1-O-hexyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)C1CC=CCC1C(=O)OCCc1ccccc1
InChIInChI=1S/C22H30O4/c1-2-3-4-10-16-25-21(23)19-13-8-9-14-20(19)22(24)26-17-15-18-11-6-5-7-12-18/h5-9,11-12,19-20H,2-4,10,13-17H2,1H3
InChIKeyVBPRPRSWYOEFPZ-UHFFFAOYSA-N
XLogP4.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.48
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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Related Compounds

CID 31225
CID 31225
CID 7654
CID 7654
CID 7601
CID 7601
CID 7658
CID 7658
CID 61384
CID 61384
CID 520148
CID 520148
CID 7590
CID 7590
CID 7458
CID 7458
CID 7600
CID 7600
CID 7655
CID 7655
CID 7662
CID 7662
CID 8792
CID 8792

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-hexyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate (CID 91703745) is 1-O-hexyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-hexyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-hexyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate is CCCCCCOC(=O)C1CC=CCC1C(=O)OCCc1ccccc1.
What is the InChIKey of 1-O-hexyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is VBPRPRSWYOEFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-2-3-4-10-16-25-21(23)19-13-8-9-14-20(19)22(24)26-17-15-18-11-6-5-7-12-18/h5-9,11-12,19-20H,2-4,10,13-17H2,1H3.
What are the key properties of 1-O-hexyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
1-O-hexyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 358.48 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91703745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).