tert-butyl cyclohexanecarboxylate

C11H20O2 — CID 11816271

IUPACtert-butyl cyclohexanecarboxylate
SMILESCC(C)(C)OC(=O)C1CCCCC1
InChIInChI=1S/C11H20O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
InChIKeyWFYWVWNFVSGLFT-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.91
Rot. Bonds1

About tert-butyl cyclohexanecarboxylate

tert-butyl cyclohexanecarboxylate (PubChem CID 11816271) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is tert-butyl cyclohexanecarboxylate.

Molecular Properties

Compound Nametert-butyl cyclohexanecarboxylate
PubChem CID11816271
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nametert-butyl cyclohexanecarboxylate
SMILESCC(C)(C)OC(=O)C1CCCCC1
InChIInChI=1S/C11H20O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
InChIKeyWFYWVWNFVSGLFT-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl cyclohexanoate
CID 18686
Methyl cyclohexanecarboxylate
CID 20748
Ethyl cyclohexane propionate
CID 61466
Dimethyl 1,4-cyclohexanedicarboxylate
CID 7198
Ethyl cyclohexylacetate
CID 21595
Methyl 1-acetoxycyclohexyl ketone
CID 62017
4,4-DIBUTYL-gamma-BUTYROLACTONE
CID 10608036
1-Oxaspiro[4.5]decan-2-one
CID 12783
Ethyl 2-cyclohexylpropionate
CID 160641
Diethyl 1,4-cyclohexanedicarboxylate
CID 254555
Cyclohexanecarboxylic acid, 4-methyl-, methyl ester
CID 170993
Cyclohexanecarboxylic acid, 3-methyl-, methyl ester, (1R,3S)-rel-
CID 91799283

Frequently Asked Questions

What is the IUPAC name of tert-butyl cyclohexanecarboxylate?
The IUPAC name of tert-butyl cyclohexanecarboxylate (CID 11816271) is tert-butyl cyclohexanecarboxylate.
What is the SMILES notation for tert-butyl cyclohexanecarboxylate?
The canonical SMILES for tert-butyl cyclohexanecarboxylate is CC(C)(C)OC(=O)C1CCCCC1.
What is the InChIKey of tert-butyl cyclohexanecarboxylate?
The InChIKey is WFYWVWNFVSGLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl cyclohexanecarboxylate?
tert-butyl cyclohexanecarboxylate has a molecular weight of 184.28 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl cyclohexanecarboxylate is sourced from PubChem (CID 11816271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).