(3R)-3-phenylmethoxyoctadecanal

C25H42O2 — CID 71606936

IUPAC(3R)-3-phenylmethoxyoctadecanal
SMILESCCCCCCCCCCCCCCC[C@H](CC=O)OCc1ccccc1
InChIInChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(21-22-26)27-23-24-18-15-14-16-19-24/h14-16,18-19,22,25H,2-13,17,20-21,23H2,1H3/t25-/m1/s1
InChIKeyOEXZAGGTDHCAIA-RUZDIDTESA-N
MW374.61 g/mol
LogP7.64
Rot. Bonds19

About (3R)-3-phenylmethoxyoctadecanal

(3R)-3-phenylmethoxyoctadecanal (PubChem CID 71606936) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is (3R)-3-phenylmethoxyoctadecanal.

Molecular Properties

Compound Name(3R)-3-phenylmethoxyoctadecanal
PubChem CID71606936
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name(3R)-3-phenylmethoxyoctadecanal
SMILESCCCCCCCCCCCCCCC[C@H](CC=O)OCc1ccccc1
InChIInChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(21-22-26)27-23-24-18-15-14-16-19-24/h14-16,18-19,22,25H,2-13,17,20-21,23H2,1H3/t25-/m1/s1
InChIKeyOEXZAGGTDHCAIA-RUZDIDTESA-N
XLogP7.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenylmethoxypentanedial
CID 154678181
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
4-phenylmethoxynonadecan-1-ol
CID 15735676
(3R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxydecanedial
CID 101138351
(E)-3-phenylmethoxy-8-tributylstannyloct-6-enal
CID 15189674
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
methyl (3R)-2-(2-oxoethyl)-3-phenylmethoxyoctadecanoate
CID 10895587
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
(E)-8-phenylmethoxyhexadec-2-en-1-ol
CID 68638312
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenylmethoxyoctadecanal?
The IUPAC name of (3R)-3-phenylmethoxyoctadecanal (CID 71606936) is (3R)-3-phenylmethoxyoctadecanal.
What is the SMILES notation for (3R)-3-phenylmethoxyoctadecanal?
The canonical SMILES for (3R)-3-phenylmethoxyoctadecanal is CCCCCCCCCCCCCCC[C@H](CC=O)OCc1ccccc1.
What is the InChIKey of (3R)-3-phenylmethoxyoctadecanal?
The InChIKey is OEXZAGGTDHCAIA-RUZDIDTESA-N. The full InChI is InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(21-22-26)27-23-24-18-15-14-16-19-24/h14-16,18-19,22,25H,2-13,17,20-21,23H2,1H3/t25-/m1/s1.
What are the key properties of (3R)-3-phenylmethoxyoctadecanal?
(3R)-3-phenylmethoxyoctadecanal has a molecular weight of 374.61 g/mol, XLogP of 7.64, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenylmethoxyoctadecanal is sourced from PubChem (CID 71606936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).