3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid

C17H28O6 — CID 23443973

IUPAC3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CC(C(=O)O)CC(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28O6/c1-16(2,3)22-14(20)11-7-10(13(18)19)8-12(9-11)15(21)23-17(4,5)6/h10-12H,7-9H2,1-6H3,(H,18,19)
InChIKeyJHWFIKJEKRSTFP-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.79
Rot. Bonds3

About 3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid

3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 23443973) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID23443973
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CC(C(=O)O)CC(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28O6/c1-16(2,3)22-14(20)11-7-10(13(18)19)8-12(9-11)15(21)23-17(4,5)6/h10-12H,7-9H2,1-6H3,(H,18,19)
InChIKeyJHWFIKJEKRSTFP-UHFFFAOYSA-N
XLogP2.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
ditert-butyl 5-(tert-butylamino)cyclohexane-1,3-dicarboxylate
CID 171748856
tert-butyl cyclopropanecarboxylate
CID 157212632
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 138393835
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate
CID 139789043
5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 67042420
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl 3-(2-hydroxyethyl)cyclobutane-1-carboxylate
CID 140895666
3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid
CID 138570703
tert-butyl cyclododecanecarboxylate
CID 154013086

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid (CID 23443973) is 3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)C1CC(C(=O)O)CC(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is JHWFIKJEKRSTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-16(2,3)22-14(20)11-7-10(13(18)19)8-12(9-11)15(21)23-17(4,5)6/h10-12H,7-9H2,1-6H3,(H,18,19).
What are the key properties of 3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid?
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23443973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).