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

C20H34O4 — CID 91712071

IUPAC2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)C1CC=CCC1C(=O)OCC(CC)CC
InChIInChI=1S/C20H34O4/c1-4-7-8-11-14-23-19(21)17-12-9-10-13-18(17)20(22)24-15-16(5-2)6-3/h9-10,16-18H,4-8,11-15H2,1-3H3
InChIKeyGVUVZXSCSNOUKM-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.67
Rot. Bonds11

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

2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91712071) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91712071
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)C1CC=CCC1C(=O)OCC(CC)CC
InChIInChI=1S/C20H34O4/c1-4-7-8-11-14-23-19(21)17-12-9-10-13-18(17)20(22)24-15-16(5-2)6-3/h9-10,16-18H,4-8,11-15H2,1-3H3
InChIKeyGVUVZXSCSNOUKM-UHFFFAOYSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.67
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-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712194
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-hexyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate (CID 91712071) is 2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate is CCCCCCOC(=O)C1CC=CCC1C(=O)OCC(CC)CC.
What is the InChIKey of 2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is GVUVZXSCSNOUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-4-7-8-11-14-23-19(21)17-12-9-10-13-18(17)20(22)24-15-16(5-2)6-3/h9-10,16-18H,4-8,11-15H2,1-3H3.
What are the key properties of 2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate?
2-O-(2-ethylbutyl) 1-O-hexyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 338.49 g/mol, XLogP of 4.67, 11 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-hexyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91712071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).