3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid

C15H26O4 — CID 165470114

IUPAC3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC1CC(C)(C)CC(C(=O)O)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26O4/c1-10-7-14(5,6)9-15(8-10,11(16)17)12(18)19-13(2,3)4/h10H,7-9H2,1-6H3,(H,16,17)
InChIKeyFDVBEYWBQBWMFI-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.25
Rot. Bonds2

About 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid

3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 165470114) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID165470114
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC1CC(C)(C)CC(C(=O)O)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26O4/c1-10-7-14(5,6)9-15(8-10,11(16)17)12(18)19-13(2,3)4/h10H,7-9H2,1-6H3,(H,16,17)
InChIKeyFDVBEYWBQBWMFI-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid
CID 152662622
ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate
CID 151367160
1-(2-hydroxyethoxy)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 83224896
1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
CID 115017052
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4,4-trimethylcyclopentane-1-carboxylic acid
CID 106663418
methyl 3,3,5-trimethyl-1-(methylamino)cyclohexane-1-carboxylate
CID 60787418
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 130268262
2-[3,3,5-trimethyl-1-(methylaminooxy)cyclohexyl]acetic acid
CID 165457232
2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid
CID 146442201
1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane
CID 159354799
tert-butyl 1-methyl-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 141102764

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid (CID 165470114) is 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid is CC1CC(C)(C)CC(C(=O)O)(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is FDVBEYWBQBWMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-10-7-14(5,6)9-15(8-10,11(16)17)12(18)19-13(2,3)4/h10H,7-9H2,1-6H3,(H,16,17).
What are the key properties of 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 165470114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).