4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate

C15H26O4 — CID 91702012

IUPAC4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OC1CC(C)CC(C)C1
InChIInChI=1S/C15H26O4/c1-4-7-18-14(16)5-6-15(17)19-13-9-11(2)8-12(3)10-13/h11-13H,4-10H2,1-3H3
InChIKeyGUBXIYIFFZHGDX-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.09
Rot. Bonds6

About 4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate

4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate (PubChem CID 91702012) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate.

Molecular Properties

Compound Name4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate
PubChem CID91702012
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)OC1CC(C)CC(C)C1
InChIInChI=1S/C15H26O4/c1-4-7-18-14(16)5-6-15(17)19-13-9-11(2)8-12(3)10-13/h11-13H,4-10H2,1-3H3
InChIKeyGUBXIYIFFZHGDX-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate
CID 64732628
dipropyl 4,7-dioxodecanedioate
CID 174356334
4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate
CID 91702543
4-O-cycloheptyl 1-O-octadecyl butanedioate
CID 91710592
(3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate
CID 81073637
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
4,7,10-trioxo-10-propoxydecanoic acid
CID 171812986
methane;propyl butanoate
CID 157187060
propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate
CID 87087500
propyl docosanoate
CID 3015299
(3,5-dimethylcyclohexyl) 2-amino-2-methylpentanoate
CID 64731837
[(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate
CID 67795036

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate?
The IUPAC name of 4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate (CID 91702012) is 4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate.
What is the SMILES notation for 4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate?
The canonical SMILES for 4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate is CCCOC(=O)CCC(=O)OC1CC(C)CC(C)C1.
What is the InChIKey of 4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate?
The InChIKey is GUBXIYIFFZHGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-4-7-18-14(16)5-6-15(17)19-13-9-11(2)8-12(3)10-13/h11-13H,4-10H2,1-3H3.
What are the key properties of 4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate?
4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate is sourced from PubChem (CID 91702012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).