bis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate

C31H52O4 — CID 139388049

IUPACbis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)(C)C1CCC(COC(=O)C2C3CCC(C3)C2C(=O)OCC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C31H52O4/c1-30(2,3)24-13-7-20(8-14-24)18-34-28(32)26-22-11-12-23(17-22)27(26)29(33)35-19-21-9-15-25(16-10-21)31(4,5)6/h20-27H,7-19H2,1-6H3
InChIKeyFFEFEORZBDFALA-UHFFFAOYSA-N
MW488.75 g/mol
LogP7.44
Rot. Bonds6

About bis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate

bis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 139388049) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is bis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID139388049
Molecular FormulaC31H52O4
Molecular Weight488.75 g/mol
Exact Mass488.39
IUPAC Namebis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)(C)C1CCC(COC(=O)C2C3CCC(C3)C2C(=O)OCC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C31H52O4/c1-30(2,3)24-13-7-20(8-14-24)18-34-28(32)26-22-11-12-23(17-22)27(26)29(33)35-19-21-9-15-25(16-10-21)31(4,5)6/h20-27H,7-19H2,1-6H3
InChIKeyFFEFEORZBDFALA-UHFFFAOYSA-N
XLogP7.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
2-(4-tert-butylcyclohexyl)acetic acid
CID 4150736
cyclopropylmethyl 2-bromo-2-methylpropanoate
CID 134896391
tert-butyl (1R,5S)-3-aminobicyclo[3.2.1]octane-8-carboxylate
CID 155486891
(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate
CID 101452695
ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515
methyl 2-(4-tert-butylcyclohexyl)acetate;hydrochloride
CID 141145814
ethyl (1R,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 98135731
tert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 178194354
cyclopropylmethyl carbonochloridate
CID 15917591

Frequently Asked Questions

What is the IUPAC name of bis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of bis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 139388049) is bis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for bis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for bis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate is CC(C)(C)C1CCC(COC(=O)C2C3CCC(C3)C2C(=O)OCC2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of bis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is FFEFEORZBDFALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O4/c1-30(2,3)24-13-7-20(8-14-24)18-34-28(32)26-22-11-12-23(17-22)27(26)29(33)35-19-21-9-15-25(16-10-21)31(4,5)6/h20-27H,7-19H2,1-6H3.
What are the key properties of bis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?
bis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 488.75 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-tert-butylcyclohexyl)methyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 139388049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).