2-(oxolan-2-yl)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate

C19H28N2O4 — CID 123850635

IUPAC2-(oxolan-2-yl)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate
SMILESCOCCC/N=C1/C=C(C(C#N)C(=O)OCCC2CCCO2)CCC1
InChIInChI=1S/C19H28N2O4/c1-23-10-4-9-21-16-6-2-5-15(13-16)18(14-20)19(22)25-12-8-17-7-3-11-24-17/h13,17-18H,2-12H2,1H3/b21-16+
InChIKeyJCYWWWCZJKEEOA-LTGZKZEYSA-N
MW348.44 g/mol
LogP2.83
Rot. Bonds9

About 2-(oxolan-2-yl)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate

2-(oxolan-2-yl)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate (PubChem CID 123850635) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-(oxolan-2-yl)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate.

Molecular Properties

Compound Name2-(oxolan-2-yl)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate
PubChem CID123850635
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-(oxolan-2-yl)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate
SMILESCOCCC/N=C1/C=C(C(C#N)C(=O)OCCC2CCCO2)CCC1
InChIInChI=1S/C19H28N2O4/c1-23-10-4-9-21-16-6-2-5-15(13-16)18(14-20)19(22)25-12-8-17-7-3-11-24-17/h13,17-18H,2-12H2,1H3/b21-16+
InChIKeyJCYWWWCZJKEEOA-LTGZKZEYSA-N
XLogP2.83
TPSA80.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethoxy)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate
CID 123456117
propyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate
CID 123580230
2-(oxolan-2-yl)ethyl 5-amino-2-methylbenzoate
CID 65166146
2-(oxolan-2-yl)ethyl 4-amino-2-methylbenzoate
CID 65166044
1-methoxy-7-(oxolan-2-yl)heptan-4-amine
CID 65164869
2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 138528734
2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
N-(3-methoxypropyl)-2-[2-(oxan-2-yl)ethylamino]propanamide
CID 103983559
2-amino-5-methoxy-N-(oxolan-2-ylmethyl)pentanamide
CID 81081044
2-amino-3-methoxy-N-[2-(oxolan-2-yl)ethyl]propanamide
CID 81089453
2-cyano-3-(oxolan-2-yl)propanoic acid
CID 154380651
2-(oxolan-2-yl)ethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873699

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-yl)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate?
The IUPAC name of 2-(oxolan-2-yl)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate (CID 123850635) is 2-(oxolan-2-yl)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate.
What is the SMILES notation for 2-(oxolan-2-yl)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate?
The canonical SMILES for 2-(oxolan-2-yl)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate is COCCC/N=C1/C=C(C(C#N)C(=O)OCCC2CCCO2)CCC1.
What is the InChIKey of 2-(oxolan-2-yl)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate?
The InChIKey is JCYWWWCZJKEEOA-LTGZKZEYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-23-10-4-9-21-16-6-2-5-15(13-16)18(14-20)19(22)25-12-8-17-7-3-11-24-17/h13,17-18H,2-12H2,1H3/b21-16+.
What are the key properties of 2-(oxolan-2-yl)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate?
2-(oxolan-2-yl)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate has a molecular weight of 348.44 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-yl)ethyl 2-cyano-2-[3-(3-methoxypropylimino)cyclohexen-1-yl]acetate is sourced from PubChem (CID 123850635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).