bis(3,3-ditert-butylcyclohexyl) butanedioate

C32H58O4 — CID 175081504

IUPACbis(3,3-ditert-butylcyclohexyl) butanedioate
SMILESCC(C)(C)C1(C(C)(C)C)CCCC(OC(=O)CCC(=O)OC2CCCC(C(C)(C)C)(C(C)(C)C)C2)C1
InChIInChI=1S/C32H58O4/c1-27(2,3)31(28(4,5)6)19-13-15-23(21-31)35-25(33)17-18-26(34)36-24-16-14-20-32(22-24,29(7,8)9)30(10,11)12/h23-24H,13-22H2,1-12H3
InChIKeyMODAFIAEMRALBZ-UHFFFAOYSA-N
MW506.81 g/mol
LogP8.90
Rot. Bonds5

About bis(3,3-ditert-butylcyclohexyl) butanedioate

bis(3,3-ditert-butylcyclohexyl) butanedioate (PubChem CID 175081504) has the molecular formula C32H58O4 and a molecular weight of 506.81 g/mol. Its IUPAC name is bis(3,3-ditert-butylcyclohexyl) butanedioate.

Molecular Properties

Compound Namebis(3,3-ditert-butylcyclohexyl) butanedioate
PubChem CID175081504
Molecular FormulaC32H58O4
Molecular Weight506.81 g/mol
Exact Mass506.43
IUPAC Namebis(3,3-ditert-butylcyclohexyl) butanedioate
SMILESCC(C)(C)C1(C(C)(C)C)CCCC(OC(=O)CCC(=O)OC2CCCC(C(C)(C)C)(C(C)(C)C)C2)C1
InChIInChI=1S/C32H58O4/c1-27(2,3)31(28(4,5)6)19-13-15-23(21-31)35-25(33)17-18-26(34)36-24-16-14-20-32(22-24,29(7,8)9)30(10,11)12/h23-24H,13-22H2,1-12H3
InChIKeyMODAFIAEMRALBZ-UHFFFAOYSA-N
XLogP8.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid
CID 90777342
(3,3-dimethylcyclohexyl) propanoate
CID 12653241
(3-methyl-3-propan-2-ylcyclohexyl) 3-hydroxybutanoate;N,2,3-trimethyl-2-propan-2-ylbutanamide
CID 69120313
4-O-cyclobutyl 1-O-ethyl butanedioate
CID 91702391
cyclopentyl 3-cyclopentylpropanoate
CID 534685
(4,4-dimethylcyclohexyl) 4-amino-4-methylpentanoate
CID 114341464
[(3R)-3-methyl-3-propan-2-ylcyclohexyl] acetate
CID 123414870
(3-methyl-3-propan-2-ylcyclohexyl) carbonochloridate
CID 20570511
dicyclohexyl pentanedioate
CID 15593941
copper;cyclohexyl butanoate
CID 67654151
(3,3-dimethylcyclohexyl) 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate
CID 154841642
2-(3,3-dimethylcyclohexyl)oxycarbonyl-2-methylbutanoic acid
CID 172793348

Frequently Asked Questions

What is the IUPAC name of bis(3,3-ditert-butylcyclohexyl) butanedioate?
The IUPAC name of bis(3,3-ditert-butylcyclohexyl) butanedioate (CID 175081504) is bis(3,3-ditert-butylcyclohexyl) butanedioate.
What is the SMILES notation for bis(3,3-ditert-butylcyclohexyl) butanedioate?
The canonical SMILES for bis(3,3-ditert-butylcyclohexyl) butanedioate is CC(C)(C)C1(C(C)(C)C)CCCC(OC(=O)CCC(=O)OC2CCCC(C(C)(C)C)(C(C)(C)C)C2)C1.
What is the InChIKey of bis(3,3-ditert-butylcyclohexyl) butanedioate?
The InChIKey is MODAFIAEMRALBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O4/c1-27(2,3)31(28(4,5)6)19-13-15-23(21-31)35-25(33)17-18-26(34)36-24-16-14-20-32(22-24,29(7,8)9)30(10,11)12/h23-24H,13-22H2,1-12H3.
What are the key properties of bis(3,3-ditert-butylcyclohexyl) butanedioate?
bis(3,3-ditert-butylcyclohexyl) butanedioate has a molecular weight of 506.81 g/mol, XLogP of 8.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3-ditert-butylcyclohexyl) butanedioate is sourced from PubChem (CID 175081504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).