(1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate

C28H48O3 — CID 123308683

IUPAC(1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1C=CC(OCC(=O)OC2(CC)CCCCC2)=CC1)C(C)(C)CC
InChIInChI=1S/C28H48O3/c1-8-26(4,5)20-24(27(6,7)9-2)22-14-16-23(17-15-22)30-21-25(29)31-28(10-3)18-12-11-13-19-28/h14,16-17,22,24H,8-13,15,18-21H2,1-7H3
InChIKeyJMTYLABRFJESNO-UHFFFAOYSA-N
MW432.69 g/mol
LogP8.00
Rot. Bonds11

About (1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate

(1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate (PubChem CID 123308683) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
PubChem CID123308683
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name(1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1C=CC(OCC(=O)OC2(CC)CCCCC2)=CC1)C(C)(C)CC
InChIInChI=1S/C28H48O3/c1-8-26(4,5)20-24(27(6,7)9-2)22-14-16-23(17-15-22)30-21-25(29)31-28(10-3)18-12-11-13-19-28/h14,16-17,22,24H,8-13,15,18-21H2,1-7H3
InChIKeyJMTYLABRFJESNO-UHFFFAOYSA-N
XLogP8.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate with MolForge

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Launch Full Analysis

Related Compounds

(1-ethylcyclohexyl) 2-[(2Z)-3,4-dimethylhepta-2,6-dienoxy]acetate
CID 89058651
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
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] (Z,5E)-6-tert-butyl-5-ethylidene-8,8-dimethyl-2-methylidenedec-3-enoate
CID 89835731
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
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-[(6-methyl-6,7-dihydronaphthalen-2-yl)oxy]acetate
CID 123246301
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 (1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate?
The IUPAC name of (1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate (CID 123308683) is (1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate.
What is the SMILES notation for (1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate?
The canonical SMILES for (1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate is CCC(C)(C)CC(C1C=CC(OCC(=O)OC2(CC)CCCCC2)=CC1)C(C)(C)CC.
What is the InChIKey of (1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate?
The InChIKey is JMTYLABRFJESNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-8-26(4,5)20-24(27(6,7)9-2)22-14-16-23(17-15-22)30-21-25(29)31-28(10-3)18-12-11-13-19-28/h14,16-17,22,24H,8-13,15,18-21H2,1-7H3.
What are the key properties of (1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate?
(1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate has a molecular weight of 432.69 g/mol, XLogP of 8.00, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate is sourced from PubChem (CID 123308683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).