3-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyloxiran-2-amine

C20H37NO — CID 155139215

IUPAC3-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyloxiran-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1OC1NC
InChIInChI=1S/C20H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21-2)22-19/h7-8,10-11,19-21H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
InChIKeyLFKZKSVNDGBIHP-NQLNTKRDSA-N
MW307.52 g/mol
LogP5.74
Rot. Bonds15

About 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyloxiran-2-amine

3-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyloxiran-2-amine (PubChem CID 155139215) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyloxiran-2-amine.

Molecular Properties

Compound Name3-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyloxiran-2-amine
PubChem CID155139215
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name3-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyloxiran-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1OC1NC
InChIInChI=1S/C20H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21-2)22-19/h7-8,10-11,19-21H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
InChIKeyLFKZKSVNDGBIHP-NQLNTKRDSA-N
XLogP5.74
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.52
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyloxiran-2-amine?
The IUPAC name of 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyloxiran-2-amine (CID 155139215) is 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyloxiran-2-amine.
What is the SMILES notation for 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyloxiran-2-amine?
The canonical SMILES for 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyloxiran-2-amine is CCCCC/C=C\C/C=C\CCCCCCCC1OC1NC.
What is the InChIKey of 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyloxiran-2-amine?
The InChIKey is LFKZKSVNDGBIHP-NQLNTKRDSA-N. The full InChI is InChI=1S/C20H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21-2)22-19/h7-8,10-11,19-21H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-.
What are the key properties of 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyloxiran-2-amine?
3-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyloxiran-2-amine has a molecular weight of 307.52 g/mol, XLogP of 5.74, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8Z,11Z)-heptadeca-8,11-dienyl]-N-methyloxiran-2-amine is sourced from PubChem (CID 155139215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).