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

C25H40O4 — CID 123670794

IUPAC[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate
SMILESCCC(C)(C)C(C)C1C=CC(C(=O)OCC(=O)OC(C)(C)C2CCCCC2)=CC1
InChIInChI=1S/C25H40O4/c1-7-24(3,4)18(2)19-13-15-20(16-14-19)23(27)28-17-22(26)29-25(5,6)21-11-9-8-10-12-21/h13,15-16,18-19,21H,7-12,14,17H2,1-6H3
InChIKeyRAISXENMTVCQBC-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.01
Rot. Bonds8

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

[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 123670794) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate
PubChem CID123670794
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate
SMILESCCC(C)(C)C(C)C1C=CC(C(=O)OCC(=O)OC(C)(C)C2CCCCC2)=CC1
InChIInChI=1S/C25H40O4/c1-7-24(3,4)18(2)19-13-15-20(16-14-19)23(27)28-17-22(26)29-25(5,6)21-11-9-8-10-12-21/h13,15-16,18-19,21H,7-12,14,17H2,1-6H3
InChIKeyRAISXENMTVCQBC-UHFFFAOYSA-N
XLogP6.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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[(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate
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Hexadecyl 3,5-ditert-butyl-4-oxocyclohexa-1,5-diene-1-carboxylate
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CID 89668864
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] (Z,5E)-6-tert-butyl-5-ethylidene-8,8-dimethyl-2-methylidenedec-3-enoate
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Frequently Asked Questions

What is the IUPAC name of [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate (CID 123670794) is [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate is CCC(C)(C)C(C)C1C=CC(C(=O)OCC(=O)OC(C)(C)C2CCCCC2)=CC1.
What is the InChIKey of [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is RAISXENMTVCQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-7-24(3,4)18(2)19-13-15-20(16-14-19)23(27)28-17-22(26)29-25(5,6)21-11-9-8-10-12-21/h13,15-16,18-19,21H,7-12,14,17H2,1-6H3.
What are the key properties of [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate?
[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 404.59 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 123670794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).