(E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol

C31H45NO — CID 10366367

IUPAC(E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](C)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-26-30(33)27(2)32-31(28-22-17-15-18-23-28)29-24-19-16-20-25-29/h15-27,30,33H,3-14H2,1-2H3/b26-21+/t27-,30-/m0/s1
InChIKeyHBJSSCLYWXFUKC-TUDVHDQQSA-N
MW447.71 g/mol
LogP8.53
Rot. Bonds17

About (E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol

(E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol (PubChem CID 10366367) has the molecular formula C31H45NO and a molecular weight of 447.71 g/mol. Its IUPAC name is (E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol.

Molecular Properties

Compound Name(E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol
PubChem CID10366367
Molecular FormulaC31H45NO
Molecular Weight447.71 g/mol
Exact Mass447.35
IUPAC Name(E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@H](C)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-26-30(33)27(2)32-31(28-22-17-15-18-23-28)29-24-19-16-20-25-29/h15-27,30,33H,3-14H2,1-2H3/b26-21+/t27-,30-/m0/s1
InChIKeyHBJSSCLYWXFUKC-TUDVHDQQSA-N
XLogP8.53
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.71
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol with MolForge

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Related Compounds

octadec-3-en-2-ylbenzene
CID 140717946
dodec-3-en-2-ylbenzene
CID 140717956
(E,1R)-1-phenylnon-2-en-1-ol
CID 11287425
[(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate
CID 10973634
(E)-1-phenyloct-2-en-1-ol
CID 10822082
undec-3-en-2-ol
CID 174515693
(E,1S,2R)-1-phenyloct-3-ene-1,2-diol
CID 101054881
[(E,2S,3R)-2-azido-3-hydroxyoctadec-4-enyl] benzoate
CID 15297547
N-(2,4-dihydroxy-1-oxo-1-phenylnonadec-5-en-3-yl)tetracosanamide
CID 177255730
(Z,2R)-non-3-en-2-ol
CID 11040800
(E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol
CID 11047429
(E,2S,3S)-3-methylundec-4-en-2-ol
CID 10465011

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol?
The IUPAC name of (E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol (CID 10366367) is (E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol.
What is the SMILES notation for (E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol?
The canonical SMILES for (E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol is CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](C)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol?
The InChIKey is HBJSSCLYWXFUKC-TUDVHDQQSA-N. The full InChI is InChI=1S/C31H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-26-30(33)27(2)32-31(28-22-17-15-18-23-28)29-24-19-16-20-25-29/h15-27,30,33H,3-14H2,1-2H3/b26-21+/t27-,30-/m0/s1.
What are the key properties of (E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol?
(E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol has a molecular weight of 447.71 g/mol, XLogP of 8.53, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol is sourced from PubChem (CID 10366367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).