ethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate

C11H17NO4 — CID 2832945

IUPACethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate
SMILESCCOC(=O)C(C#N)CCCOCC1CO1
InChIInChI=1S/C11H17NO4/c1-2-15-11(13)9(6-12)4-3-5-14-7-10-8-16-10/h9-10H,2-5,7-8H2,1H3
InChIKeyNSGBBYDDRSRPOC-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.88
Rot. Bonds8

About ethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate

ethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate (PubChem CID 2832945) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate
PubChem CID2832945
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate
SMILESCCOC(=O)C(C#N)CCCOCC1CO1
InChIInChI=1S/C11H17NO4/c1-2-15-11(13)9(6-12)4-3-5-14-7-10-8-16-10/h9-10H,2-5,7-8H2,1H3
InChIKeyNSGBBYDDRSRPOC-UHFFFAOYSA-N
XLogP0.88
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(4,4-diethoxybutoxymethyl)oxirane
CID 87292849
5-cyano-6-ethoxy-6-oxohexanoic acid
CID 175412793
3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate
CID 164730265
CID 166063430
CID 166063430
2-(pentoxymethyl)oxirane
CID 160890113
diethyl (2R)-2-cyanopentanedioate
CID 51381364
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
ethyl 2-cyano-4-prop-2-enoxybutanoate
CID 165355863

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate?
The IUPAC name of ethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate (CID 2832945) is ethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate.
What is the SMILES notation for ethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate?
The canonical SMILES for ethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate is CCOC(=O)C(C#N)CCCOCC1CO1.
What is the InChIKey of ethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate?
The InChIKey is NSGBBYDDRSRPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-2-15-11(13)9(6-12)4-3-5-14-7-10-8-16-10/h9-10H,2-5,7-8H2,1H3.
What are the key properties of ethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate?
ethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate has a molecular weight of 227.26 g/mol, XLogP of 0.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-(oxiran-2-ylmethoxy)pentanoate is sourced from PubChem (CID 2832945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).