2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate

C18H30O4 — CID 54540024

IUPAC2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCCCC1C(=O)OC1CCCCC1
InChIInChI=1S/C18H30O4/c1-18(2,3)22-17(20)15-12-8-7-11-14(15)16(19)21-13-9-5-4-6-10-13/h13-15H,4-12H2,1-3H3
InChIKeyZCMRFGASCYSFTJ-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.01
Rot. Bonds3

About 2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate

2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate (PubChem CID 54540024) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate
PubChem CID54540024
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCCCC1C(=O)OC1CCCCC1
InChIInChI=1S/C18H30O4/c1-18(2,3)22-17(20)15-12-8-7-11-14(15)16(19)21-13-9-5-4-6-10-13/h13-15H,4-12H2,1-3H3
InChIKeyZCMRFGASCYSFTJ-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-sulfanylcyclohexane-1-carboxylate
CID 138571057
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212
tert-butyl (4-cyclohexyloxycarbonyloxycyclohexyl) carbonate
CID 23066168
tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)
CID 159925265
tert-butyl cyclododecanecarboxylate
CID 154013086
2-O-tert-butyl 1-O-(2-hydroxyethyl) cyclohexane-1,2-dicarboxylate
CID 66983618
cyclohexyl 2-aminocyclohexane-1-carboxylate
CID 64816672
tert-butyl 4-cyclohexyloxycyclohexane-1-carboxylate
CID 139789040
tert-butyl 2-(methylamino)cyclohexane-1-carboxylate
CID 70853538
cis-tert-butyl (1R,2S)-2-hydrazinylcyclohexane-1-carboxylate
CID 151224928
2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate
CID 66983826
2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983745

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate (CID 54540024) is 2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CCCCC1C(=O)OC1CCCCC1.
What is the InChIKey of 2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate?
The InChIKey is ZCMRFGASCYSFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-18(2,3)22-17(20)15-12-8-7-11-14(15)16(19)21-13-9-5-4-6-10-13/h13-15H,4-12H2,1-3H3.
What are the key properties of 2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate?
2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate has a molecular weight of 310.43 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 54540024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).