1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate

C26H46O4 — CID 69475853

IUPAC1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCC
InChIInChI=1S/C26H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-26(28)24-21-18-17-20-23(24)25(27)29-4-2/h17-18,23-24H,3-16,19-22H2,1-2H3
InChIKeyHRBLLKOAXFITCU-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.16
Rot. Bonds18

About 1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate

1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 69475853) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is 1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID69475853
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCC
InChIInChI=1S/C26H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-26(28)24-21-18-17-20-23(24)25(27)29-4-2/h17-18,23-24H,3-16,19-22H2,1-2H3
InChIKeyHRBLLKOAXFITCU-UHFFFAOYSA-N
XLogP7.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.16
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

2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
diheptyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930439
2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712151
2-O-(4-methylpentyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712212
2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712071
2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712194
diheptyl cyclopent-3-ene-1,2-dicarboxylate
CID 66930175

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate (CID 69475853) is 1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCC.
What is the InChIKey of 1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is HRBLLKOAXFITCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-26(28)24-21-18-17-20-23(24)25(27)29-4-2/h17-18,23-24H,3-16,19-22H2,1-2H3.
What are the key properties of 1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate?
1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 422.65 g/mol, XLogP of 7.16, 18 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-hexadecyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 69475853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).