methyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate

C19H30N2O3 — CID 142131227

IUPACmethyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)NCC/C1=C/NC/C=C\C=C/C1
InChIInChI=1S/C19H30N2O3/c1-24-19(23)12-8-3-2-7-11-18(22)21-15-13-17-10-6-4-5-9-14-20-16-17/h4-6,9,16,20H,2-3,7-8,10-15H2,1H3,(H,21,22)/b6-4-,9-5-,17-16+
InChIKeySIRVJSCGSJNGOV-CPOGVSHJSA-N
MW334.46 g/mol
LogP3.00
Rot. Bonds10

About methyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate

methyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate (PubChem CID 142131227) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate
PubChem CID142131227
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Namemethyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)NCC/C1=C/NC/C=C\C=C/C1
InChIInChI=1S/C19H30N2O3/c1-24-19(23)12-8-3-2-7-11-18(22)21-15-13-17-10-6-4-5-9-14-20-16-17/h4-6,9,16,20H,2-3,7-8,10-15H2,1H3,(H,21,22)/b6-4-,9-5-,17-16+
InChIKeySIRVJSCGSJNGOV-CPOGVSHJSA-N
XLogP3.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate?
The IUPAC name of methyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate (CID 142131227) is methyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)NCC/C1=C/NC/C=C\C=C/C1.
What is the InChIKey of methyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate?
The InChIKey is SIRVJSCGSJNGOV-CPOGVSHJSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-24-19(23)12-8-3-2-7-11-18(22)21-15-13-17-10-6-4-5-9-14-20-16-17/h4-6,9,16,20H,2-3,7-8,10-15H2,1H3,(H,21,22)/b6-4-,9-5-,17-16+.
What are the key properties of methyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate?
methyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate has a molecular weight of 334.46 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-[(3Z,5Z,8E)-2,7-dihydro-1H-azonin-8-yl]ethylamino]-8-oxooctanoate is sourced from PubChem (CID 142131227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).