1-propoxypropyl 2-cyano-2-methoxyacetate

C10H17NO4 — CID 20514541

IUPAC1-propoxypropyl 2-cyano-2-methoxyacetate
SMILESCCCOC(CC)OC(=O)C(C#N)OC
InChIInChI=1S/C10H17NO4/c1-4-6-14-9(5-2)15-10(12)8(7-11)13-3/h8-9H,4-6H2,1-3H3
InChIKeyJWSKFFYWAOTKKE-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.23
Rot. Bonds7

About 1-propoxypropyl 2-cyano-2-methoxyacetate

1-propoxypropyl 2-cyano-2-methoxyacetate (PubChem CID 20514541) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-propoxypropyl 2-cyano-2-methoxyacetate.

Molecular Properties

Compound Name1-propoxypropyl 2-cyano-2-methoxyacetate
PubChem CID20514541
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name1-propoxypropyl 2-cyano-2-methoxyacetate
SMILESCCCOC(CC)OC(=O)C(C#N)OC
InChIInChI=1S/C10H17NO4/c1-4-6-14-9(5-2)15-10(12)8(7-11)13-3/h8-9H,4-6H2,1-3H3
InChIKeyJWSKFFYWAOTKKE-UHFFFAOYSA-N
XLogP1.23
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-propoxypropyl 2-cyanoprop-2-enoate
CID 87744314
ethyl 2-cyano-2-(2-methoxyethoxy)acetate
CID 175231971
1-methoxy-1-propoxypropane
CID 19963975
1-butoxypropyl methyl carbonate
CID 87247964
1-butoxypropyl 2-cyanoprop-2-enoate
CID 22266567
(2S)-2-cyano-2-methoxyacetic acid
CID 170443452
propyl 2-amino-2-cyanoacetate
CID 139798964
1-propoxypropan-1-ol;hydrate
CID 174406445
1-methoxy-1-(2-methoxyethoxy)propane
CID 139725364
2-cyano-2-[2-(2-methylbutanoyloxy)ethoxy]acetic acid
CID 118673005
1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate
CID 141353559
1-pentoxypropyl butanoate
CID 87362466

Frequently Asked Questions

What is the IUPAC name of 1-propoxypropyl 2-cyano-2-methoxyacetate?
The IUPAC name of 1-propoxypropyl 2-cyano-2-methoxyacetate (CID 20514541) is 1-propoxypropyl 2-cyano-2-methoxyacetate.
What is the SMILES notation for 1-propoxypropyl 2-cyano-2-methoxyacetate?
The canonical SMILES for 1-propoxypropyl 2-cyano-2-methoxyacetate is CCCOC(CC)OC(=O)C(C#N)OC.
What is the InChIKey of 1-propoxypropyl 2-cyano-2-methoxyacetate?
The InChIKey is JWSKFFYWAOTKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-4-6-14-9(5-2)15-10(12)8(7-11)13-3/h8-9H,4-6H2,1-3H3.
What are the key properties of 1-propoxypropyl 2-cyano-2-methoxyacetate?
1-propoxypropyl 2-cyano-2-methoxyacetate has a molecular weight of 215.25 g/mol, XLogP of 1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxypropyl 2-cyano-2-methoxyacetate is sourced from PubChem (CID 20514541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).