ethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate

C21H38N2O4 — CID 71444712

IUPACethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate
SMILESCCCCCC(CCCN(C#N)CCCCCCC(=O)OCC)OC(C)=O
InChIInChI=1S/C21H38N2O4/c1-4-6-9-13-20(27-19(3)24)14-12-17-23(18-22)16-11-8-7-10-15-21(25)26-5-2/h20H,4-17H2,1-3H3
InChIKeyPUORIWQVISFDDA-UHFFFAOYSA-N
MW382.55 g/mol
LogP4.58
Rot. Bonds17

About ethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate

ethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate (PubChem CID 71444712) has the molecular formula C21H38N2O4 and a molecular weight of 382.55 g/mol. Its IUPAC name is ethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate
PubChem CID71444712
Molecular FormulaC21H38N2O4
Molecular Weight382.55 g/mol
Exact Mass382.28
IUPAC Nameethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate
SMILESCCCCCC(CCCN(C#N)CCCCCCC(=O)OCC)OC(C)=O
InChIInChI=1S/C21H38N2O4/c1-4-6-9-13-20(27-19(3)24)14-12-17-23(18-22)16-11-8-7-10-15-21(25)26-5-2/h20H,4-17H2,1-3H3
InChIKeyPUORIWQVISFDDA-UHFFFAOYSA-N
XLogP4.58
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

ethyl (5R)-5-acetyloxyundecanoate
CID 11173329
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CID 166581991
3-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
ethyl (6S)-6-acetyloxy-8-propoxyoctanoate
CID 141169874
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate
CID 21317623
2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate
CID 166582209
ethyl 12-acetyloxy-8-carbamoyl-16-methylheptadecanoate
CID 21401702
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
CID 171792484

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate?
The IUPAC name of ethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate (CID 71444712) is ethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate.
What is the SMILES notation for ethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate?
The canonical SMILES for ethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate is CCCCCC(CCCN(C#N)CCCCCCC(=O)OCC)OC(C)=O.
What is the InChIKey of ethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate?
The InChIKey is PUORIWQVISFDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O4/c1-4-6-9-13-20(27-19(3)24)14-12-17-23(18-22)16-11-8-7-10-15-21(25)26-5-2/h20H,4-17H2,1-3H3.
What are the key properties of ethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate?
ethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate has a molecular weight of 382.55 g/mol, XLogP of 4.58, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate is sourced from PubChem (CID 71444712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).