5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate

C15H26O4 — CID 91718107

IUPAC5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate
SMILESCCOC(=O)CCCC(=O)OC1CCC(C)C(C)C1
InChIInChI=1S/C15H26O4/c1-4-18-14(16)6-5-7-15(17)19-13-9-8-11(2)12(3)10-13/h11-13H,4-10H2,1-3H3
InChIKeyDQJGFRHPDSREPM-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.09
Rot. Bonds6

About 5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate

5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate (PubChem CID 91718107) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate.

Molecular Properties

Compound Name5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate
PubChem CID91718107
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate
SMILESCCOC(=O)CCCC(=O)OC1CCC(C)C(C)C1
InChIInChI=1S/C15H26O4/c1-4-18-14(16)6-5-7-15(17)19-13-9-8-11(2)12(3)10-13/h11-13H,4-10H2,1-3H3
InChIKeyDQJGFRHPDSREPM-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

5-O-(3,4-dimethylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91704563
(3,4-dimethylcyclohexyl) 4-(methylamino)butanoate
CID 64746901
(3,4-dimethylcyclohexyl) 3-sulfanylpropanoate
CID 107018830
1-O-[(1R,3R,4S)-3,4-dimethylcyclohexyl] 7-O-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl] heptanedioate
CID 170274436
4-O-cyclobutyl 1-O-ethyl butanedioate
CID 91702391
(3,4-dimethylcyclohexyl) 3-aminobutanoate
CID 64747100
diethyl icosanedioate
CID 5058538
6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate
CID 141453634
diethyl hexanedioate
CID 160747628
[4-(5-oxohexanoyloxy)cyclohexyl] 5-oxohexanoate
CID 142724767
cyclopropyl decanoate
CID 154321154
sodium;diethyl decanedioate;hydride
CID 173076435

Frequently Asked Questions

What is the IUPAC name of 5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate?
The IUPAC name of 5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate (CID 91718107) is 5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate.
What is the SMILES notation for 5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate?
The canonical SMILES for 5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate is CCOC(=O)CCCC(=O)OC1CCC(C)C(C)C1.
What is the InChIKey of 5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate?
The InChIKey is DQJGFRHPDSREPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-4-18-14(16)6-5-7-15(17)19-13-9-8-11(2)12(3)10-13/h11-13H,4-10H2,1-3H3.
What are the key properties of 5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate?
5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate 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 5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate is sourced from PubChem (CID 91718107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).