dicyclohexyl 2,2-diethylbutanedioate

C20H34O4 — CID 175265226

IUPACdicyclohexyl 2,2-diethylbutanedioate
SMILESCCC(CC)(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1
InChIInChI=1S/C20H34O4/c1-3-20(4-2,19(22)24-17-13-9-6-10-14-17)15-18(21)23-16-11-7-5-8-12-16/h16-17H,3-15H2,1-2H3
InChIKeyNOQRSPXRDOBGJA-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.93
Rot. Bonds7

About dicyclohexyl 2,2-diethylbutanedioate

dicyclohexyl 2,2-diethylbutanedioate (PubChem CID 175265226) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is dicyclohexyl 2,2-diethylbutanedioate.

Molecular Properties

Compound Namedicyclohexyl 2,2-diethylbutanedioate
PubChem CID175265226
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Namedicyclohexyl 2,2-diethylbutanedioate
SMILESCCC(CC)(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1
InChIInChI=1S/C20H34O4/c1-3-20(4-2,19(22)24-17-13-9-6-10-14-17)15-18(21)23-16-11-7-5-8-12-16/h16-17H,3-15H2,1-2H3
InChIKeyNOQRSPXRDOBGJA-UHFFFAOYSA-N
XLogP4.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate
CID 137405290
tricyclohexyl propane-1,1,1-tricarboxylate
CID 141164819
cyclohexyl 4-amino-3-hydroxy-3-methylbutanoate
CID 66002192
cyclohexyl propanoate;dihydrochloride
CID 172803130
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
copper;cyclohexyl butanoate
CID 67654151
cyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate
CID 59092825
1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate
CID 22944820
strontium;cyclohexyl butanoate;hydride
CID 173148532
magnesium;cyclohexyl butanoate;hydride
CID 174620917
potassium;cyclohexyl butanoate;hydride
CID 174359508
cyclohexyl 2-tert-butylsulfanylacetate
CID 78840380

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl 2,2-diethylbutanedioate?
The IUPAC name of dicyclohexyl 2,2-diethylbutanedioate (CID 175265226) is dicyclohexyl 2,2-diethylbutanedioate.
What is the SMILES notation for dicyclohexyl 2,2-diethylbutanedioate?
The canonical SMILES for dicyclohexyl 2,2-diethylbutanedioate is CCC(CC)(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1.
What is the InChIKey of dicyclohexyl 2,2-diethylbutanedioate?
The InChIKey is NOQRSPXRDOBGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-3-20(4-2,19(22)24-17-13-9-6-10-14-17)15-18(21)23-16-11-7-5-8-12-16/h16-17H,3-15H2,1-2H3.
What are the key properties of dicyclohexyl 2,2-diethylbutanedioate?
dicyclohexyl 2,2-diethylbutanedioate has a molecular weight of 338.49 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 2,2-diethylbutanedioate is sourced from PubChem (CID 175265226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).