2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine

C39H79NO2 — CID 11017423

IUPAC2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CN)COCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-38-39(37-40)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38,40H2,1-2H3/b20-18-
InChIKeyMBKRXKSGMGLSGB-ZZEZOPTASA-N
MW594.07 g/mol
LogP12.65
Rot. Bonds37

About 2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine

2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine (PubChem CID 11017423) has the molecular formula C39H79NO2 and a molecular weight of 594.07 g/mol. Its IUPAC name is 2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine.

Molecular Properties

Compound Name2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine
PubChem CID11017423
Molecular FormulaC39H79NO2
Molecular Weight594.07 g/mol
Exact Mass593.61
IUPAC Name2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CN)COCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-38-39(37-40)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38,40H2,1-2H3/b20-18-
InChIKeyMBKRXKSGMGLSGB-ZZEZOPTASA-N
XLogP12.65
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.07
LogP ≤ 512.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine?
The IUPAC name of 2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine (CID 11017423) is 2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine.
What is the SMILES notation for 2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine?
The canonical SMILES for 2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine is CCCCCCCC/C=C\CCCCCCCCOC(CN)COCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine?
The InChIKey is MBKRXKSGMGLSGB-ZZEZOPTASA-N. The full InChI is InChI=1S/C39H79NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-38-39(37-40)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38,40H2,1-2H3/b20-18-.
What are the key properties of 2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine?
2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine has a molecular weight of 594.07 g/mol, XLogP of 12.65, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-octadec-9-enoxy]-3-octadecoxypropan-1-amine is sourced from PubChem (CID 11017423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).