2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine

C33H67NO2 — CID 10142240

IUPAC2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C/CCCCCCCCOCC(CN)OCCCCCCCCCCCC
InChIInChI=1S/C33H67NO2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-35-32-33(31-34)36-30-28-26-24-22-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32,34H2,1-2H3/b17-16+
InChIKeyKCXHRVZGTCRPBM-WUKNDPDISA-N
MW509.90 g/mol
LogP10.31
Rot. Bonds31

About 2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine

2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine (PubChem CID 10142240) has the molecular formula C33H67NO2 and a molecular weight of 509.90 g/mol. Its IUPAC name is 2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine.

Molecular Properties

Compound Name2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
PubChem CID10142240
Molecular FormulaC33H67NO2
Molecular Weight509.90 g/mol
Exact Mass509.52
IUPAC Name2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
SMILESCCCCCCCC/C=C/CCCCCCCCOCC(CN)OCCCCCCCCCCCC
InChIInChI=1S/C33H67NO2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-35-32-33(31-34)36-30-28-26-24-22-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32,34H2,1-2H3/b17-16+
InChIKeyKCXHRVZGTCRPBM-WUKNDPDISA-N
XLogP10.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.90
LogP ≤ 510.31
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

2-dodecoxy-3-octadec-9-enoxypropan-1-amine
CID 73078793
2-dodecoxy-3-hexadecoxypropan-1-amine
CID 10299682
3-octadecoxy-2-tetradecoxypropan-1-amine
CID 10209091
2-hexadecoxy-3-tetradecoxypropan-1-amine
CID 11827343
2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 101340236
trimethyl-[2-[(E)-octadec-9-enoxy]-3-[(Z)-octadec-9-enoxy]propyl]azanium
CID 10122548
2-aminoethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
CID 73158232
(3-amino-2-octadecoxypropyl) octadec-9-enoate
CID 173259177
[(2S)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 15056905
(2R)-N,N-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]propan-1-amine
CID 97102276
2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride
CID 6438350
[(2R)-2,3-bis[(Z)-octadec-9-enoxy]propyl]-trimethylazanium chloride
CID 118978115

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine?
The IUPAC name of 2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine (CID 10142240) is 2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine.
What is the SMILES notation for 2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine?
The canonical SMILES for 2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine is CCCCCCCC/C=C/CCCCCCCCOCC(CN)OCCCCCCCCCCCC.
What is the InChIKey of 2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine?
The InChIKey is KCXHRVZGTCRPBM-WUKNDPDISA-N. The full InChI is InChI=1S/C33H67NO2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-35-32-33(31-34)36-30-28-26-24-22-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32,34H2,1-2H3/b17-16+.
What are the key properties of 2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine?
2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine has a molecular weight of 509.90 g/mol, XLogP of 10.31, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine is sourced from PubChem (CID 10142240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).