3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate

C9H15NO4 — CID 123682968

IUPAC3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate
SMILESCC(C)(O)OCCCOC(=O)CC#N
InChIInChI=1S/C9H15NO4/c1-9(2,12)14-7-3-6-13-8(11)4-5-10/h12H,3-4,6-7H2,1-2H3
InChIKeySNGZEMHCRCZTLZ-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.58
Rot. Bonds6

About 3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate

3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate (PubChem CID 123682968) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate.

Molecular Properties

Compound Name3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate
PubChem CID123682968
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate
SMILESCC(C)(O)OCCCOC(=O)CC#N
InChIInChI=1S/C9H15NO4/c1-9(2,12)14-7-3-6-13-8(11)4-5-10/h12H,3-4,6-7H2,1-2H3
InChIKeySNGZEMHCRCZTLZ-UHFFFAOYSA-N
XLogP0.58
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-cyanoacetyl)oxybutanoate
CID 87389703
2,2-dimethylpropyl 2-cyanoacetate
CID 19389183
pent-4-enyl 2-cyanoacetate
CID 12029471
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate
CID 174353927
2-(2,5,5-trimethylhexan-3-yloxy)ethyl 2-cyanoacetate
CID 143828560
3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate
CID 118257808
ethyl 2-cyanoacetate;propanedinitrile
CID 175044548
1-O-butyl 4-O-(2-cyanopropan-2-yl) butanedioate
CID 88616798
2-methoxypropan-2-yl 2-cyanoacetate
CID 71773987
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate
CID 139684827
butyl 2-(2-cyanoacetyl)oxypropanoate
CID 23325215

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate?
The IUPAC name of 3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate (CID 123682968) is 3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate.
What is the SMILES notation for 3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate?
The canonical SMILES for 3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate is CC(C)(O)OCCCOC(=O)CC#N.
What is the InChIKey of 3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate?
The InChIKey is SNGZEMHCRCZTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-9(2,12)14-7-3-6-13-8(11)4-5-10/h12H,3-4,6-7H2,1-2H3.
What are the key properties of 3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate?
3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate has a molecular weight of 201.22 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropan-2-yloxy)propyl 2-cyanoacetate is sourced from PubChem (CID 123682968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).