(E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol

C26H45NO3 — CID 10916776

IUPAC(E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NCc1ccc(OC)cc1
InChIInChI=1S/C26H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(29)25(22-28)27-21-23-17-19-24(30-2)20-18-23/h15-20,25-29H,3-14,21-22H2,1-2H3/b16-15+/t25-,26-/m0/s1
InChIKeyUYPXPKPKKFWNCZ-ISIDIFJPSA-N
MW419.65 g/mol
LogP5.76
Rot. Bonds19

About (E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol

(E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol (PubChem CID 10916776) has the molecular formula C26H45NO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is (E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol
PubChem CID10916776
Molecular FormulaC26H45NO3
Molecular Weight419.65 g/mol
Exact Mass419.34
IUPAC Name(E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NCc1ccc(OC)cc1
InChIInChI=1S/C26H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(29)25(22-28)27-21-23-17-19-24(30-2)20-18-23/h15-20,25-29H,3-14,21-22H2,1-2H3/b16-15+/t25-,26-/m0/s1
InChIKeyUYPXPKPKKFWNCZ-ISIDIFJPSA-N
XLogP5.76
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol
CID 158669270
N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10427441
N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide
CID 141483442
N-[(Z,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10759678
1-[(E)-dec-4-enyl]-4-methoxybenzene
CID 11288075
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide
CID 138129765
N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
CID 138300915
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosanamide
CID 59982723
N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
CID 171405887
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]nonacosanamide
CID 138316257
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide
CID 138247219
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]heptacosanamide
CID 138262706

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol (CID 10916776) is (E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NCc1ccc(OC)cc1.
What is the InChIKey of (E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol?
The InChIKey is UYPXPKPKKFWNCZ-ISIDIFJPSA-N. The full InChI is InChI=1S/C26H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(29)25(22-28)27-21-23-17-19-24(30-2)20-18-23/h15-20,25-29H,3-14,21-22H2,1-2H3/b16-15+/t25-,26-/m0/s1.
What are the key properties of (E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol?
(E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol has a molecular weight of 419.65 g/mol, XLogP of 5.76, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-2-[(4-methoxyphenyl)methylamino]octadec-4-ene-1,3-diol is sourced from PubChem (CID 10916776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).