(1-cyano-1,4-dimethoxypentan-3-yl) acetate

C10H17NO4 — CID 547756

IUPAC(1-cyano-1,4-dimethoxypentan-3-yl) acetate
SMILESCOC(C#N)CC(OC(C)=O)C(C)OC
InChIInChI=1S/C10H17NO4/c1-7(13-3)10(15-8(2)12)5-9(6-11)14-4/h7,9-10H,5H2,1-4H3
InChIKeyUIOZESJFWPMERW-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.88
Rot. Bonds6

About (1-cyano-1,4-dimethoxypentan-3-yl) acetate

(1-cyano-1,4-dimethoxypentan-3-yl) acetate (PubChem CID 547756) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (1-cyano-1,4-dimethoxypentan-3-yl) acetate.

Molecular Properties

Compound Name(1-cyano-1,4-dimethoxypentan-3-yl) acetate
PubChem CID547756
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(1-cyano-1,4-dimethoxypentan-3-yl) acetate
SMILESCOC(C#N)CC(OC(C)=O)C(C)OC
InChIInChI=1S/C10H17NO4/c1-7(13-3)10(15-8(2)12)5-9(6-11)14-4/h7,9-10H,5H2,1-4H3
InChIKeyUIOZESJFWPMERW-UHFFFAOYSA-N
XLogP0.88
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-diacetyloxy-5-cyanopentan-2-yl) acetate
CID 603543
[(1R)-4-bromo-1-cyanobutyl] acetate
CID 102294115
[(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate
CID 163210243
[(1R)-5-bromo-1-cyanopentyl] acetate
CID 102294116
[(3R,4S)-4-cyanohexan-3-yl] acetate
CID 15417614
[(2S,3S,4S,5R)-3,5-diacetyloxy-5-cyano-1,4-dimethoxypentan-2-yl] acetate
CID 91751771
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569
methyl (2S,3R)-2,3-diacetyloxy-4-cyanobutanoate
CID 11831626
1-cyanobut-3-enyl acetate
CID 73018161
[(4S)-4-acetyloxy-4-cyanobutyl] acetate
CID 71407539
(4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium
CID 175143909
(5-hydroxy-2,7-dimethyloctan-4-yl) acetate
CID 141029389

Frequently Asked Questions

What is the IUPAC name of (1-cyano-1,4-dimethoxypentan-3-yl) acetate?
The IUPAC name of (1-cyano-1,4-dimethoxypentan-3-yl) acetate (CID 547756) is (1-cyano-1,4-dimethoxypentan-3-yl) acetate.
What is the SMILES notation for (1-cyano-1,4-dimethoxypentan-3-yl) acetate?
The canonical SMILES for (1-cyano-1,4-dimethoxypentan-3-yl) acetate is COC(C#N)CC(OC(C)=O)C(C)OC.
What is the InChIKey of (1-cyano-1,4-dimethoxypentan-3-yl) acetate?
The InChIKey is UIOZESJFWPMERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(13-3)10(15-8(2)12)5-9(6-11)14-4/h7,9-10H,5H2,1-4H3.
What are the key properties of (1-cyano-1,4-dimethoxypentan-3-yl) acetate?
(1-cyano-1,4-dimethoxypentan-3-yl) acetate has a molecular weight of 215.25 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-1,4-dimethoxypentan-3-yl) acetate is sourced from PubChem (CID 547756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).