1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate

C29H42O7 — CID 164709221

IUPAC1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate
SMILESCCC(CC(C)(CC(C)(C)C(=O)OC1CCOC1=O)C(=O)OC1(CC)CCCC1)c1ccc(O)cc1
InChIInChI=1S/C29H42O7/c1-6-20(21-10-12-22(30)13-11-21)18-28(5,26(33)36-29(7-2)15-8-9-16-29)19-27(3,4)25(32)35-23-14-17-34-24(23)31/h10-13,20,23,30H,6-9,14-19H2,1-5H3
InChIKeyVWQKMXUVFPTEMH-UHFFFAOYSA-N
MW502.65 g/mol
LogP5.82
Rot. Bonds11

About 1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate

1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate (PubChem CID 164709221) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is 1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate
PubChem CID164709221
Molecular FormulaC29H42O7
Molecular Weight502.65 g/mol
Exact Mass502.29
IUPAC Name1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate
SMILESCCC(CC(C)(CC(C)(C)C(=O)OC1CCOC1=O)C(=O)OC1(CC)CCCC1)c1ccc(O)cc1
InChIInChI=1S/C29H42O7/c1-6-20(21-10-12-22(30)13-11-21)18-28(5,26(33)36-29(7-2)15-8-9-16-29)19-27(3,4)25(32)35-23-14-17-34-24(23)31/h10-13,20,23,30H,6-9,14-19H2,1-5H3
InChIKeyVWQKMXUVFPTEMH-UHFFFAOYSA-N
XLogP5.82
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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) 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-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate
CID 174166828
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
(2-oxooxolan-3-yl) 2-ethyl-2,4,4-trimethylpentanoate
CID 146917504
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 161369296
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
4-butan-2-ylphenol;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 162183353
pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 88551593

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate (CID 164709221) is 1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate is CCC(CC(C)(CC(C)(C)C(=O)OC1CCOC1=O)C(=O)OC1(CC)CCCC1)c1ccc(O)cc1.
What is the InChIKey of 1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate?
The InChIKey is VWQKMXUVFPTEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O7/c1-6-20(21-10-12-22(30)13-11-21)18-28(5,26(33)36-29(7-2)15-8-9-16-29)19-27(3,4)25(32)35-23-14-17-34-24(23)31/h10-13,20,23,30H,6-9,14-19H2,1-5H3.
What are the key properties of 1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate?
1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate has a molecular weight of 502.65 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-ethylcyclopentyl) 5-O-(2-oxooxolan-3-yl) 2-[2-(4-hydroxyphenyl)butyl]-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 164709221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).