tert-butyl 4-methylcyclohexane-1-carboxylate

C12H22O2 — CID 59152157

IUPACtert-butyl 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22O2/c1-9-5-7-10(8-6-9)11(13)14-12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyRRSMAFZPSXYMDW-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.15
Rot. Bonds1

About tert-butyl 4-methylcyclohexane-1-carboxylate

tert-butyl 4-methylcyclohexane-1-carboxylate (PubChem CID 59152157) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is tert-butyl 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methylcyclohexane-1-carboxylate
PubChem CID59152157
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nametert-butyl 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22O2/c1-9-5-7-10(8-6-9)11(13)14-12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyRRSMAFZPSXYMDW-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
CID 118389091
tert-butyl 4-methoxycyclohexane-1-carboxylate
CID 59780016
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl thiane-4-carboxylate
CID 118666343
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 23444208
tert-butyl cyclopropanecarboxylate;oxane
CID 142447731
tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 175169116
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylcyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-methylcyclohexane-1-carboxylate (CID 59152157) is tert-butyl 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-methylcyclohexane-1-carboxylate?
The InChIKey is RRSMAFZPSXYMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9-5-7-10(8-6-9)11(13)14-12(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-methylcyclohexane-1-carboxylate?
tert-butyl 4-methylcyclohexane-1-carboxylate has a molecular weight of 198.31 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 59152157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).