(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal

C30H52O3 — CID 163435782

IUPAC(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](CC=O)COCc1ccccc1
InChIInChI=1S/C30H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-32-27-30(23-24-31)28-33-26-29-21-18-17-19-22-29/h17-19,21-22,24,30H,2-16,20,23,25-28H2,1H3/t30-/m1/s1
InChIKeyXSIGAUOCMDYFRG-SSEXGKCCSA-N
MW460.74 g/mol
LogP8.69
Rot. Bonds25

About (3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal

(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal (PubChem CID 163435782) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is (3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal.

Molecular Properties

Compound Name(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
PubChem CID163435782
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](CC=O)COCc1ccccc1
InChIInChI=1S/C30H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-32-27-30(23-24-31)28-33-26-29-21-18-17-19-22-29/h17-19,21-22,24,30H,2-16,20,23,25-28H2,1H3/t30-/m1/s1
InChIKeyXSIGAUOCMDYFRG-SSEXGKCCSA-N
XLogP8.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal 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

(2R)-3-hexadecoxy-2-phenylmethoxypropanal
CID 71407988
[(2R)-2-(octadecoxymethyl)pent-4-enoxy]methylbenzene;(2R)-2-(phenylmethoxymethyl)pent-4-en-1-ol
CID 163839526
(3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal
CID 87328584
[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate
CID 67862267
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
azane;hexoxymethylbenzene
CID 174805489
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal?
The IUPAC name of (3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal (CID 163435782) is (3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal.
What is the SMILES notation for (3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal?
The canonical SMILES for (3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal is CCCCCCCCCCCCCCCCCCOC[C@@H](CC=O)COCc1ccccc1.
What is the InChIKey of (3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal?
The InChIKey is XSIGAUOCMDYFRG-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-32-27-30(23-24-31)28-33-26-29-21-18-17-19-22-29/h17-19,21-22,24,30H,2-16,20,23,25-28H2,1H3/t30-/m1/s1.
What are the key properties of (3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal?
(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal has a molecular weight of 460.74 g/mol, XLogP of 8.69, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal is sourced from PubChem (CID 163435782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).