4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate

C15H26O4 — CID 66983945

IUPAC4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
SMILESCCCOC(=O)C1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H26O4/c1-5-10-18-13(16)11-6-8-12(9-7-11)14(17)19-15(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyKJSLYSCWFMRMQG-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.09
Rot. Bonds4

About 4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate

4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate (PubChem CID 66983945) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
PubChem CID66983945
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
SMILESCCCOC(=O)C1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H26O4/c1-5-10-18-13(16)11-6-8-12(9-7-11)14(17)19-15(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyKJSLYSCWFMRMQG-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate
CID 66983847
tert-butyl cyclopropanecarboxylate
CID 157212632
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
propyl 4-hydroxycyclohexane-1-carboxylate
CID 71338866
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate
CID 144990565
propyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79524646
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 23444208
propyl thiane-4-carboxylate
CID 135122723
propyl 4-oxocyclohexane-1-carboxylate
CID 129121656
tert-butyl cyclododecanecarboxylate
CID 154013086

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate (CID 66983945) is 4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate is CCCOC(=O)C1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate?
The InChIKey is KJSLYSCWFMRMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-10-18-13(16)11-6-8-12(9-7-11)14(17)19-15(2,3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate?
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate has a molecular weight of 270.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 66983945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).