2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate

C23H38O3 — CID 123761976

IUPAC2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
SMILESCCC(C)(C)C(C)C1C=CC(OCC(=O)OC(C)(C)C2CCCC2)=CC1
InChIInChI=1S/C23H38O3/c1-7-22(3,4)17(2)18-12-14-20(15-13-18)25-16-21(24)26-23(5,6)19-10-8-9-11-19/h12,14-15,17-19H,7-11,13,16H2,1-6H3
InChIKeyYCQRUBFFMHJIHQ-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.05
Rot. Bonds8

About 2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate

2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate (PubChem CID 123761976) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate.

Molecular Properties

Compound Name2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
PubChem CID123761976
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
SMILESCCC(C)(C)C(C)C1C=CC(OCC(=O)OC(C)(C)C2CCCC2)=CC1
InChIInChI=1S/C23H38O3/c1-7-22(3,4)17(2)18-12-14-20(15-13-18)25-16-21(24)26-23(5,6)19-10-8-9-11-19/h12,14-15,17-19H,7-11,13,16H2,1-6H3
InChIKeyYCQRUBFFMHJIHQ-UHFFFAOYSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate with MolForge

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Related Compounds

[(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl] 2-methoxyacetate
CID 16113969
1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 89484678
[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] 2-[(4R)-4-(4,4-dimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 89748137
4-(2,6,6-Trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate
CID 91310029
2-[1,6-Bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid
CID 118624744
2-Cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetate
CID 123166697
1-Cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate
CID 123176724
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate
CID 123178108
3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate
CID 123197856
(1-Ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate
CID 123223928
2-Cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate
CID 123227819
2-Cyclohexylpropan-2-yl 2-[3-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123258371

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate?
The IUPAC name of 2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate (CID 123761976) is 2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate.
What is the SMILES notation for 2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate?
The canonical SMILES for 2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate is CCC(C)(C)C(C)C1C=CC(OCC(=O)OC(C)(C)C2CCCC2)=CC1.
What is the InChIKey of 2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate?
The InChIKey is YCQRUBFFMHJIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-7-22(3,4)17(2)18-12-14-20(15-13-18)25-16-21(24)26-23(5,6)19-10-8-9-11-19/h12,14-15,17-19H,7-11,13,16H2,1-6H3.
What are the key properties of 2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate?
2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate has a molecular weight of 362.55 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylpropan-2-yl 2-[4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate is sourced from PubChem (CID 123761976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).