tert-butyl 4-methoxycyclohexane-1-carboxylate

C12H22O3 — CID 59780016

IUPACtert-butyl 4-methoxycyclohexane-1-carboxylate
SMILESCOC1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22O3/c1-12(2,3)15-11(13)9-5-7-10(14-4)8-6-9/h9-10H,5-8H2,1-4H3
InChIKeyWYPLCXZPMOJIJS-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds2

About tert-butyl 4-methoxycyclohexane-1-carboxylate

tert-butyl 4-methoxycyclohexane-1-carboxylate (PubChem CID 59780016) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is tert-butyl 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methoxycyclohexane-1-carboxylate
PubChem CID59780016
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nametert-butyl 4-methoxycyclohexane-1-carboxylate
SMILESCOC1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22O3/c1-12(2,3)15-11(13)9-5-7-10(14-4)8-6-9/h9-10H,5-8H2,1-4H3
InChIKeyWYPLCXZPMOJIJS-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 4-cyclohexyloxycyclohexane-1-carboxylate
CID 139789040
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
tert-butyl cyclododecanecarboxylate
CID 154013086
trans-tert-butyl (1R,3R)-3-methoxycarbonyloxycyclopentane-1-carboxylate
CID 174164240
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate
CID 138719311
tert-butyl 4-but-3-ynoxycyclohexane-1-carboxylate
CID 176906275
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl thiane-4-carboxylate
CID 118666343
2-hydroxy-1-(4-methoxycyclohexyl)-2-methylpropan-1-one
CID 118486366
tert-butyl 4-[methoxy(pyrrolidin-1-yl)methoxy]cyclohexane-1-carboxylate
CID 123542516

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-methoxycyclohexane-1-carboxylate (CID 59780016) is tert-butyl 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-methoxycyclohexane-1-carboxylate is COC1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-methoxycyclohexane-1-carboxylate?
The InChIKey is WYPLCXZPMOJIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-12(2,3)15-11(13)9-5-7-10(14-4)8-6-9/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-methoxycyclohexane-1-carboxylate?
tert-butyl 4-methoxycyclohexane-1-carboxylate has a molecular weight of 214.30 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 59780016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).