2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate

C29H52O4 — CID 91712208

IUPAC2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OC(CC)C(C)C
InChIInChI=1S/C29H52O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-23-32-28(30)25-21-18-19-22-26(25)29(31)33-27(6-2)24(3)4/h18-19,24-27H,5-17,20-23H2,1-4H3
InChIKeyHYHXGSKODIMAPX-UHFFFAOYSA-N
MW464.73 g/mol
LogP8.18
Rot. Bonds19

About 2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate

2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91712208) has the molecular formula C29H52O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is 2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91712208
Molecular FormulaC29H52O4
Molecular Weight464.73 g/mol
Exact Mass464.39
IUPAC Name2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OC(CC)C(C)C
InChIInChI=1S/C29H52O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-23-32-28(30)25-21-18-19-22-26(25)29(31)33-27(6-2)24(3)4/h18-19,24-27H,5-17,20-23H2,1-4H3
InChIKeyHYHXGSKODIMAPX-UHFFFAOYSA-N
XLogP8.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 58.18
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
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
1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69475853
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
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69477241

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate (CID 91712208) is 2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate is CCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OC(CC)C(C)C.
What is the InChIKey of 2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is HYHXGSKODIMAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-23-32-28(30)25-21-18-19-22-26(25)29(31)33-27(6-2)24(3)4/h18-19,24-27H,5-17,20-23H2,1-4H3.
What are the key properties of 2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate?
2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 464.73 g/mol, XLogP of 8.18, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methylpentan-3-yl) 1-O-pentadecyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91712208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).