2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate

C41H64O9 — CID 165027270

IUPAC2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate
SMILESCCC(CC(C)(CC(C)(C(=O)OC1(CC)CCCCC1)C(C)(C)C(=O)OC1CCOC1=O)C(=O)OC(CC)(CC)C(C)C)c1ccc(O)cc1
InChIInChI=1S/C41H64O9/c1-11-29(30-18-20-31(42)21-19-30)26-38(9,35(45)50-41(13-3,14-4)28(5)6)27-39(10,36(46)49-40(12-2)23-16-15-17-24-40)37(7,8)34(44)48-32-22-25-47-33(32)43/h18-21,28-29,32,42H,11-17,22-27H2,1-10H3
InChIKeyPHHKQTDZDOXPSL-UHFFFAOYSA-N
MW700.95 g/mol
LogP8.98
Rot. Bonds17

About 2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate

2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate (PubChem CID 165027270) has the molecular formula C41H64O9 and a molecular weight of 700.95 g/mol. Its IUPAC name is 2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate
PubChem CID165027270
Molecular FormulaC41H64O9
Molecular Weight700.95 g/mol
Exact Mass700.46
IUPAC Name2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate
SMILESCCC(CC(C)(CC(C)(C(=O)OC1(CC)CCCCC1)C(C)(C)C(=O)OC1CCOC1=O)C(=O)OC(CC)(CC)C(C)C)c1ccc(O)cc1
InChIInChI=1S/C41H64O9/c1-11-29(30-18-20-31(42)21-19-30)26-38(9,35(45)50-41(13-3,14-4)28(5)6)27-39(10,36(46)49-40(12-2)23-16-15-17-24-40)37(7,8)34(44)48-32-22-25-47-33(32)43/h18-21,28-29,32,42H,11-17,22-27H2,1-10H3
InChIKeyPHHKQTDZDOXPSL-UHFFFAOYSA-N
XLogP8.98
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.95
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate
CID 164709221
(2-oxooxolan-3-yl) 4-[4-[(Z)-[(2Z)-2-[4-[7-(4-hydroxyphenyl)-5-methyl-5-(2-oxooxolan-3-yl)oxycarbonyloctan-3-yl]phenyl]sulfonyloxyimino-1,2-diphenylethylidene]amino]oxysulfonylphenyl]-2-[2-(4-hydroxyphenyl)propyl]-2-methylhexanoate
CID 91521914
1-O-(1-ethylcyclopentyl) 5-O-(3-methyl-1-adamantyl) 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 160614661
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 163561856
(2-oxooxolan-3-yl) 2-ethyl-2,4,4-trimethylpentanoate
CID 146917504
(1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate
CID 174166828
5-O-(1-ethylcyclopentyl) 1-O-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 163831756
(1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate
CID 174121192
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 161020334
1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 4-[[3-[2-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2-methylbutyl]-2-oxopyrrolidin-3-yl]methyl]-2,2,4-trimethylpentanedioate
CID 155645814
tris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate
CID 160538290
2,4,6-trimethyl-6-[(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)oxycarbonyl]-4-(2-oxooxolan-3-yl)oxycarbonyloctanoic acid
CID 59049048

Frequently Asked Questions

What is the IUPAC name of 2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate?
The IUPAC name of 2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate (CID 165027270) is 2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate.
What is the SMILES notation for 2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate?
The canonical SMILES for 2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate is CCC(CC(C)(CC(C)(C(=O)OC1(CC)CCCCC1)C(C)(C)C(=O)OC1CCOC1=O)C(=O)OC(CC)(CC)C(C)C)c1ccc(O)cc1.
What is the InChIKey of 2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate?
The InChIKey is PHHKQTDZDOXPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O9/c1-11-29(30-18-20-31(42)21-19-30)26-38(9,35(45)50-41(13-3,14-4)28(5)6)27-39(10,36(46)49-40(12-2)23-16-15-17-24-40)37(7,8)34(44)48-32-22-25-47-33(32)43/h18-21,28-29,32,42H,11-17,22-27H2,1-10H3.
What are the key properties of 2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate?
2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate has a molecular weight of 700.95 g/mol, XLogP of 8.98, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(1-ethylcyclohexyl) 4-O-(3-ethyl-2-methylpentan-3-yl) 1-O-(2-oxooxolan-3-yl) 6-(4-hydroxyphenyl)-1,1,2,4-tetramethyloctane-1,2,4-tricarboxylate is sourced from PubChem (CID 165027270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).