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

C29H59NO2 — CID 154403709

IUPAC1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(N)COCCCCCCCC
InChIInChI=1S/C29H59NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-32-28-29(30)27-31-25-23-21-10-8-6-4-2/h14-15,29H,3-13,16-28,30H2,1-2H3/b15-14-
InChIKeyRKNDDBDSGSSIMQ-PFONDFGASA-N
MW453.80 g/mol
LogP8.74
Rot. Bonds27

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

1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine (PubChem CID 154403709) has the molecular formula C29H59NO2 and a molecular weight of 453.80 g/mol. Its IUPAC name is 1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine.

Molecular Properties

Compound Name1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine
PubChem CID154403709
Molecular FormulaC29H59NO2
Molecular Weight453.80 g/mol
Exact Mass453.45
IUPAC Name1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(N)COCCCCCCCC
InChIInChI=1S/C29H59NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-32-28-29(30)27-31-25-23-21-10-8-6-4-2/h14-15,29H,3-13,16-28,30H2,1-2H3/b15-14-
InChIKeyRKNDDBDSGSSIMQ-PFONDFGASA-N
XLogP8.74
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.80
LogP ≤ 58.74
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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Related Compounds

1-[2-[2-[2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(Z)-octadec-9-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 88801467
1-methoxy-3-pentoxypropan-2-amine
CID 107506771
(Z)-1-butoxyheptadec-8-ene
CID 87205101
2-dodecoxy-3-octadec-9-enoxypropan-1-amine
CID 73078793
2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
CID 10142240
1-[(Z)-docos-13-enoxy]-N,N-dimethyl-3-octoxypropan-2-amine
CID 89480635
(2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine
CID 123596802
1-heptoxypentan-2-amine
CID 62044754
(Z)-1-ethoxynonadec-9-ene
CID 87517612
(Z)-1-ethoxypentadec-7-ene
CID 87516958
15-ethoxypentadec-7-ene
CID 91170991
1-[3-(2-aminoethoxy)propoxy]-3-tetradecoxypropan-2-amine
CID 141280671

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine?
The IUPAC name of 1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine (CID 154403709) is 1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine.
What is the SMILES notation for 1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine?
The canonical SMILES for 1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine is CCCCCCCC/C=C\CCCCCCCCOCC(N)COCCCCCCCC.
What is the InChIKey of 1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine?
The InChIKey is RKNDDBDSGSSIMQ-PFONDFGASA-N. The full InChI is InChI=1S/C29H59NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-32-28-29(30)27-31-25-23-21-10-8-6-4-2/h14-15,29H,3-13,16-28,30H2,1-2H3/b15-14-.
What are the key properties of 1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine?
1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine has a molecular weight of 453.80 g/mol, XLogP of 8.74, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine is sourced from PubChem (CID 154403709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).