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

C27H46O3 — CID 123721588

IUPAC(1-ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1=CC=C(OCC(=O)OC2(CC)CCCCC2)CC1)C(C)(C)C
InChIInChI=1S/C27H46O3/c1-8-26(6,7)19-23(25(3,4)5)21-13-15-22(16-14-21)29-20-24(28)30-27(9-2)17-11-10-12-18-27/h13,15,23H,8-12,14,16-20H2,1-7H3
InChIKeyDSHNQLGEFAHTCL-UHFFFAOYSA-N
MW418.66 g/mol
LogP7.75
Rot. Bonds9

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

(1-ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate (PubChem CID 123721588) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate
PubChem CID123721588
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name(1-ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1=CC=C(OCC(=O)OC2(CC)CCCCC2)CC1)C(C)(C)C
InChIInChI=1S/C27H46O3/c1-8-26(6,7)19-23(25(3,4)5)21-13-15-22(16-14-21)29-20-24(28)30-27(9-2)17-11-10-12-18-27/h13,15,23H,8-12,14,16-20H2,1-7H3
InChIKeyDSHNQLGEFAHTCL-UHFFFAOYSA-N
XLogP7.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(2S)-2-[(1R,3aS,7aR)-4-[2-(2,3-dimethylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propoxy]acetate
CID 54327832
ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate
CID 67542162
2-Cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetate
CID 123166697
(1-Ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate
CID 123223928
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
2-Cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate
CID 123298153
(1-Ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123308683
2-Cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate
CID 123331568
2-Cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate
CID 123362159
2-Cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate
CID 123374111
Heptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123400369

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate?
The IUPAC name of (1-ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate (CID 123721588) is (1-ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate.
What is the SMILES notation for (1-ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate?
The canonical SMILES for (1-ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate is CCC(C)(C)CC(C1=CC=C(OCC(=O)OC2(CC)CCCCC2)CC1)C(C)(C)C.
What is the InChIKey of (1-ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate?
The InChIKey is DSHNQLGEFAHTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3/c1-8-26(6,7)19-23(25(3,4)5)21-13-15-22(16-14-21)29-20-24(28)30-27(9-2)17-11-10-12-18-27/h13,15,23H,8-12,14,16-20H2,1-7H3.
What are the key properties of (1-ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate?
(1-ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate has a molecular weight of 418.66 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate is sourced from PubChem (CID 123721588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).