tert-butyl cyclododecanecarboxylate

C17H32O2 — CID 154013086

IUPACtert-butyl cyclododecanecarboxylate
SMILESCC(C)(C)OC(=O)C1CCCCCCCCCCC1
InChIInChI=1S/C17H32O2/c1-17(2,3)19-16(18)15-13-11-9-7-5-4-6-8-10-12-14-15/h15H,4-14H2,1-3H3
InChIKeyFAEHMHWCKXOFHT-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.25
Rot. Bonds1

About tert-butyl cyclododecanecarboxylate

tert-butyl cyclododecanecarboxylate (PubChem CID 154013086) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is tert-butyl cyclododecanecarboxylate.

Molecular Properties

Compound Nametert-butyl cyclododecanecarboxylate
PubChem CID154013086
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Nametert-butyl cyclododecanecarboxylate
SMILESCC(C)(C)OC(=O)C1CCCCCCCCCCC1
InChIInChI=1S/C17H32O2/c1-17(2,3)19-16(18)15-13-11-9-7-5-4-6-8-10-12-14-15/h15H,4-14H2,1-3H3
InChIKeyFAEHMHWCKXOFHT-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 4-cyclohexyloxycyclohexane-1-carboxylate
CID 139789040
tert-butyl cyclopropanecarboxylate;oxane
CID 142447731
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
(2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate
CID 127262385
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate
CID 139789043
tert-butyl thiane-4-carboxylate
CID 118666343
tert-butyl 2-cyclooctyl-2-oxoacetate
CID 141407895
tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 175169116
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
tert-butyl 4-methoxycyclohexane-1-carboxylate
CID 59780016
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798

Frequently Asked Questions

What is the IUPAC name of tert-butyl cyclododecanecarboxylate?
The IUPAC name of tert-butyl cyclododecanecarboxylate (CID 154013086) is tert-butyl cyclododecanecarboxylate.
What is the SMILES notation for tert-butyl cyclododecanecarboxylate?
The canonical SMILES for tert-butyl cyclododecanecarboxylate is CC(C)(C)OC(=O)C1CCCCCCCCCCC1.
What is the InChIKey of tert-butyl cyclododecanecarboxylate?
The InChIKey is FAEHMHWCKXOFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-17(2,3)19-16(18)15-13-11-9-7-5-4-6-8-10-12-14-15/h15H,4-14H2,1-3H3.
What are the key properties of tert-butyl cyclododecanecarboxylate?
tert-butyl cyclododecanecarboxylate has a molecular weight of 268.44 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl cyclododecanecarboxylate is sourced from PubChem (CID 154013086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).