2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate

C25H44O4 — CID 91712194

IUPAC2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCC(CC)CC
InChIInChI=1S/C25H44O4/c1-4-7-8-9-10-11-12-13-16-19-28-24(26)22-17-14-15-18-23(22)25(27)29-20-21(5-2)6-3/h14-15,21-23H,4-13,16-20H2,1-3H3
InChIKeyPLOSKGOPHJXHBL-UHFFFAOYSA-N
MW408.62 g/mol
LogP6.62
Rot. Bonds16

About 2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate

2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91712194) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is 2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91712194
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCC(CC)CC
InChIInChI=1S/C25H44O4/c1-4-7-8-9-10-11-12-13-16-19-28-24(26)22-17-14-15-18-23(22)25(27)29-20-21(5-2)6-3/h14-15,21-23H,4-13,16-20H2,1-3H3
InChIKeyPLOSKGOPHJXHBL-UHFFFAOYSA-N
XLogP6.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 56.62
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-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712071
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69475853
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
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-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712208
diheptyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930439

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate (CID 91712194) is 2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate is CCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCC(CC)CC.
What is the InChIKey of 2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is PLOSKGOPHJXHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4/c1-4-7-8-9-10-11-12-13-16-19-28-24(26)22-17-14-15-18-23(22)25(27)29-20-21(5-2)6-3/h14-15,21-23H,4-13,16-20H2,1-3H3.
What are the key properties of 2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 408.62 g/mol, XLogP of 6.62, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-ethylbutyl) 1-O-undecyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91712194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).