[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate

C23H36O4 — CID 123178108

IUPAC[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate
SMILESCCC1(OC(=O)COC(=O)C2=CCC(C(C)C(C)(C)CC)C=C2)CCCC1
InChIInChI=1S/C23H36O4/c1-6-22(4,5)17(3)18-10-12-19(13-11-18)21(25)26-16-20(24)27-23(7-2)14-8-9-15-23/h10,12-13,17-18H,6-9,11,14-16H2,1-5H3
InChIKeyYXCIRAXYHRQBBD-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.37
Rot. Bonds8

About [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate

[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 123178108) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate
PubChem CID123178108
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate
SMILESCCC1(OC(=O)COC(=O)C2=CCC(C(C)C(C)(C)CC)C=C2)CCCC1
InChIInChI=1S/C23H36O4/c1-6-22(4,5)17(3)18-10-12-19(13-11-18)21(25)26-16-20(24)27-23(7-2)14-8-9-15-23/h10,12-13,17-18H,6-9,11,14-16H2,1-5H3
InChIKeyYXCIRAXYHRQBBD-UHFFFAOYSA-N
XLogP5.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate 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-(1-methylcyclohexyl)oxy-2-oxoethyl] (Z,5E)-6-tert-butyl-5-ethylidene-8,8-dimethyl-2-methylidenedec-3-enoate
CID 89835731
Tert-butyl 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 123150829
Tert-butyl 2-[6-methyl-4-(2,2,4-trimethylhexan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 123199539
(1-Methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123301023
(2-Cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate
CID 123390440
(1-Ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6-trienoate
CID 123394655
(1-Methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate
CID 123622216
[2-(1-Methylcyclohexyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxylate
CID 123666193
[2-(2-Cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate
CID 123670794
2-Cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123689834
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate
CID 123724958
(1-Methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 123732171

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate (CID 123178108) is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate is CCC1(OC(=O)COC(=O)C2=CCC(C(C)C(C)(C)CC)C=C2)CCCC1.
What is the InChIKey of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is YXCIRAXYHRQBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-6-22(4,5)17(3)18-10-12-19(13-11-18)21(25)26-16-20(24)27-23(7-2)14-8-9-15-23/h10,12-13,17-18H,6-9,11,14-16H2,1-5H3.
What are the key properties of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate?
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 376.54 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 123178108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).