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

C24H38O4 — CID 123666193

IUPAC[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxylate
SMILESCCC(C)(C)C(C)C1(C)C=CC(C(=O)OCC(=O)OC2(C)CCCCC2)=CC1
InChIInChI=1S/C24H38O4/c1-7-22(3,4)18(2)23(5)15-11-19(12-16-23)21(26)27-17-20(25)28-24(6)13-9-8-10-14-24/h11-12,15,18H,7-10,13-14,16-17H2,1-6H3
InChIKeyOYZBDIJOPVIWRY-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.76
Rot. Bonds7

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

[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 123666193) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxylate
PubChem CID123666193
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxylate
SMILESCCC(C)(C)C(C)C1(C)C=CC(C(=O)OCC(=O)OC2(C)CCCCC2)=CC1
InChIInChI=1S/C24H38O4/c1-7-22(3,4)18(2)23(5)15-11-19(12-16-23)21(26)27-17-20(25)28-24(6)13-9-8-10-14-24/h11-12,15,18H,7-10,13-14,16-17H2,1-6H3
InChIKeyOYZBDIJOPVIWRY-UHFFFAOYSA-N
XLogP5.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3R,4R,4aR)-4,4a,6-trimethyl-3-propanoyloxy-3,4-dihydro-2H-naphthalen-2-yl] propanoate
CID 57130843
Ethyl 1-(1-ethoxycarbonyl-2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxy-2,5,6,6-tetramethylcyclohex-2-ene-1-carboxylate
CID 70506685
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] (Z,5E)-6-tert-butyl-5-ethylidene-8,8-dimethyl-2-methylidenedec-3-enoate
CID 89835731
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate
CID 123178108
(1-Ethylcyclohexyl) 2-but-2-enylidene-8,8-dimethyl-6-(3-methylpentan-3-yl)dec-3-enoate
CID 123228434
(1-Methylcyclohexyl) 3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate
CID 123249320
2-Cyclohexylpropan-2-yl 2-[3-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123258371
(1-Ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123308683
(2-Cyclopentyloxy-2-oxoethyl) 4-(3,3,6-trimethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate
CID 123390440
[2-(2-Cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate
CID 123670794
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-diene-1-carboxylate
CID 123724958
2-(4-Tert-butylcyclohexa-1,3-dien-1-yl)oxyethyl 4-(2,5-dimethylhexan-3-yl)cyclohexa-1,5-diene-1-carboxylate
CID 123867353

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxylate (CID 123666193) is [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxylate is CCC(C)(C)C(C)C1(C)C=CC(C(=O)OCC(=O)OC2(C)CCCCC2)=CC1.
What is the InChIKey of [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is OYZBDIJOPVIWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-7-22(3,4)18(2)23(5)15-11-19(12-16-23)21(26)27-17-20(25)28-24(6)13-9-8-10-14-24/h11-12,15,18H,7-10,13-14,16-17H2,1-6H3.
What are the key properties of [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxylate?
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 390.56 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)-4-methylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 123666193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).