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

C20H26O4 — CID 91703743

IUPAC1-O-butyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CC=CCC1C(=O)OCCc1ccccc1
InChIInChI=1S/C20H26O4/c1-2-3-14-23-19(21)17-11-7-8-12-18(17)20(22)24-15-13-16-9-5-4-6-10-16/h4-10,17-18H,2-3,11-15H2,1H3
InChIKeyANYOCAQEWQNMSP-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.70
Rot. Bonds8

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

1-O-butyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91703743) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-O-butyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91703743
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name1-O-butyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCOC(=O)C1CC=CCC1C(=O)OCCc1ccccc1
InChIInChI=1S/C20H26O4/c1-2-3-14-23-19(21)17-11-7-8-12-18(17)20(22)24-15-13-16-9-5-4-6-10-16/h4-10,17-18H,2-3,11-15H2,1H3
InChIKeyANYOCAQEWQNMSP-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.70
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-butyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate (CID 91703743) is 1-O-butyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate is CCCCOC(=O)C1CC=CCC1C(=O)OCCc1ccccc1.
What is the InChIKey of 1-O-butyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is ANYOCAQEWQNMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-2-3-14-23-19(21)17-11-7-8-12-18(17)20(22)24-15-13-16-9-5-4-6-10-16/h4-10,17-18H,2-3,11-15H2,1H3.
What are the key properties of 1-O-butyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate?
1-O-butyl 2-O-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 330.42 g/mol, XLogP of 3.70, 8 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-(2-phenylethyl) cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91703743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).