tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate

C23H38O5 — CID 139789043

IUPACtert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCC(C(=O)C2CCCC(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C23H38O5/c1-22(2,3)27-20(25)17-11-7-9-15(13-17)19(24)16-10-8-12-18(14-16)21(26)28-23(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyVJIDTGPHIRIFHL-UHFFFAOYSA-N
MW394.55 g/mol
LogP4.85
Rot. Bonds4

About tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate

tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate (PubChem CID 139789043) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate
PubChem CID139789043
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Nametert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCC(C(=O)C2CCCC(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C23H38O5/c1-22(2,3)27-20(25)17-11-7-9-15(13-17)19(24)16-10-8-12-18(14-16)21(26)28-23(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyVJIDTGPHIRIFHL-UHFFFAOYSA-N
XLogP4.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl cyclododecanecarboxylate
CID 154013086
trans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate
CID 155327795
1-O-tert-butyl 3-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984015
tert-butyl cyclopropanecarboxylate
CID 157212632
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
CID 118389091
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973
tert-butyl (3R)-3-aminocyclopentane-1-carboxylate
CID 121277242
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212
tert-butyl 4-methoxycyclohexane-1-carboxylate
CID 59780016
trans-tert-butyl (1R,3R)-3-methoxycarbonyloxycyclopentane-1-carboxylate
CID 174164240

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate (CID 139789043) is tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCCC(C(=O)C2CCCC(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate?
The InChIKey is VJIDTGPHIRIFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O5/c1-22(2,3)27-20(25)17-11-7-9-15(13-17)19(24)16-10-8-12-18(14-16)21(26)28-23(4,5)6/h15-18H,7-14H2,1-6H3.
What are the key properties of tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate?
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate has a molecular weight of 394.55 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 139789043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).