(3,5-diacetyloxy-5-cyanopentan-2-yl) acetate

C12H17NO6 — CID 603543

IUPAC(3,5-diacetyloxy-5-cyanopentan-2-yl) acetate
SMILESCC(=O)OC(C#N)CC(OC(C)=O)C(C)OC(C)=O
InChIInChI=1S/C12H17NO6/c1-7(17-8(2)14)12(19-10(4)16)5-11(6-13)18-9(3)15/h7,11-12H,5H2,1-4H3
InChIKeyJGYIBUHDMPEUDP-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.72
Rot. Bonds6

About (3,5-diacetyloxy-5-cyanopentan-2-yl) acetate

(3,5-diacetyloxy-5-cyanopentan-2-yl) acetate (PubChem CID 603543) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is (3,5-diacetyloxy-5-cyanopentan-2-yl) acetate.

Molecular Properties

Compound Name(3,5-diacetyloxy-5-cyanopentan-2-yl) acetate
PubChem CID603543
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name(3,5-diacetyloxy-5-cyanopentan-2-yl) acetate
SMILESCC(=O)OC(C#N)CC(OC(C)=O)C(C)OC(C)=O
InChIInChI=1S/C12H17NO6/c1-7(17-8(2)14)12(19-10(4)16)5-11(6-13)18-9(3)15/h7,11-12H,5H2,1-4H3
InChIKeyJGYIBUHDMPEUDP-UHFFFAOYSA-N
XLogP0.72
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(1-cyano-1,4-dimethoxypentan-3-yl) acetate
CID 547756
[(1R)-4-bromo-1-cyanobutyl] acetate
CID 102294115
[(1R)-5-bromo-1-cyanopentyl] acetate
CID 102294116
1-cyanobut-3-enyl acetate
CID 73018161
[(4S)-4-acetyloxy-4-cyanobutyl] acetate
CID 71407539
[(3R,4S)-4-cyanohexan-3-yl] acetate
CID 15417614
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569
[(1S)-1-cyano-3-methylbutyl] propanoate
CID 131848943
[(3S)-3-acetyloxy-2-[(1R,2R)-2,3-diacetyloxy-1-bromopropoxy]butyl] acetate
CID 126706951
[(1S)-1-cyano-3-methylbutyl] ethyl carbonate
CID 102577018
(4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium
CID 175143909
(3,4,5-triacetyloxy-6-hydroxyhexan-2-yl) acetate
CID 89196523

Frequently Asked Questions

What is the IUPAC name of (3,5-diacetyloxy-5-cyanopentan-2-yl) acetate?
The IUPAC name of (3,5-diacetyloxy-5-cyanopentan-2-yl) acetate (CID 603543) is (3,5-diacetyloxy-5-cyanopentan-2-yl) acetate.
What is the SMILES notation for (3,5-diacetyloxy-5-cyanopentan-2-yl) acetate?
The canonical SMILES for (3,5-diacetyloxy-5-cyanopentan-2-yl) acetate is CC(=O)OC(C#N)CC(OC(C)=O)C(C)OC(C)=O.
What is the InChIKey of (3,5-diacetyloxy-5-cyanopentan-2-yl) acetate?
The InChIKey is JGYIBUHDMPEUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-7(17-8(2)14)12(19-10(4)16)5-11(6-13)18-9(3)15/h7,11-12H,5H2,1-4H3.
What are the key properties of (3,5-diacetyloxy-5-cyanopentan-2-yl) acetate?
(3,5-diacetyloxy-5-cyanopentan-2-yl) acetate has a molecular weight of 271.27 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diacetyloxy-5-cyanopentan-2-yl) acetate is sourced from PubChem (CID 603543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).