3-methoxypropyl 2-cyanohex-2-eneperoxoate

C11H17NO4 — CID 158611774

IUPAC3-methoxypropyl 2-cyanohex-2-eneperoxoate
SMILESCCCC=C(C#N)C(=O)OOCCCOC
InChIInChI=1S/C11H17NO4/c1-3-4-6-10(9-12)11(13)16-15-8-5-7-14-2/h6H,3-5,7-8H2,1-2H3
InChIKeyHWXPRBNWASYCCC-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.75
Rot. Bonds8

About 3-methoxypropyl 2-cyanohex-2-eneperoxoate

3-methoxypropyl 2-cyanohex-2-eneperoxoate (PubChem CID 158611774) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-methoxypropyl 2-cyanohex-2-eneperoxoate.

Molecular Properties

Compound Name3-methoxypropyl 2-cyanohex-2-eneperoxoate
PubChem CID158611774
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name3-methoxypropyl 2-cyanohex-2-eneperoxoate
SMILESCCCC=C(C#N)C(=O)OOCCCOC
InChIInChI=1S/C11H17NO4/c1-3-4-6-10(9-12)11(13)16-15-8-5-7-14-2/h6H,3-5,7-8H2,1-2H3
InChIKeyHWXPRBNWASYCCC-UHFFFAOYSA-N
XLogP1.75
TPSA68.55 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 ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

acetyl 2-cyanohex-2-eneperoxoate
CID 174687252
2-butylidene-3-ethylidenebutanedinitrile
CID 54047697
2-pentan-2-yloxyethyl 2-cyanopent-2-eneperoxoate
CID 140808149
(Z)-2-cyano-N-methylhex-2-enamide
CID 144646331
2-cyano-5-(2-hexoxyethoxy)pent-2-enoic acid
CID 175186201
(Z)-2-cyano-3-(dipropylamino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836738
2-(4-methoxybutylidene)propanedinitrile
CID 87857821
2-cyano-5-propoxypent-2-enoic acid
CID 90825047
2-cyanohex-2-enethioamide
CID 173457550
butyl (E)-2-cyano-3-methoxyprop-2-enoate
CID 22266564
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pentylamino)prop-2-enamide
CID 108833334
methyl (E)-2-methylhex-2-enoate
CID 5364816

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 2-cyanohex-2-eneperoxoate?
The IUPAC name of 3-methoxypropyl 2-cyanohex-2-eneperoxoate (CID 158611774) is 3-methoxypropyl 2-cyanohex-2-eneperoxoate.
What is the SMILES notation for 3-methoxypropyl 2-cyanohex-2-eneperoxoate?
The canonical SMILES for 3-methoxypropyl 2-cyanohex-2-eneperoxoate is CCCC=C(C#N)C(=O)OOCCCOC.
What is the InChIKey of 3-methoxypropyl 2-cyanohex-2-eneperoxoate?
The InChIKey is HWXPRBNWASYCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-4-6-10(9-12)11(13)16-15-8-5-7-14-2/h6H,3-5,7-8H2,1-2H3.
What are the key properties of 3-methoxypropyl 2-cyanohex-2-eneperoxoate?
3-methoxypropyl 2-cyanohex-2-eneperoxoate has a molecular weight of 227.26 g/mol, XLogP of 1.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 2-cyanohex-2-eneperoxoate is sourced from PubChem (CID 158611774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).