(2R)-3-hexadecoxy-2-phenylmethoxypropanal

C26H44O3 — CID 71407988

IUPAC(2R)-3-hexadecoxy-2-phenylmethoxypropanal
SMILESCCCCCCCCCCCCCCCCOC[C@H](C=O)OCc1ccccc1
InChIInChI=1S/C26H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-24-26(22-27)29-23-25-19-16-15-17-20-25/h15-17,19-20,22,26H,2-14,18,21,23-24H2,1H3/t26-/m0/s1
InChIKeyRUVBVQUOVABTCV-SANMLTNESA-N
MW404.64 g/mol
LogP7.27
Rot. Bonds21

About (2R)-3-hexadecoxy-2-phenylmethoxypropanal

(2R)-3-hexadecoxy-2-phenylmethoxypropanal (PubChem CID 71407988) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is (2R)-3-hexadecoxy-2-phenylmethoxypropanal.

Molecular Properties

Compound Name(2R)-3-hexadecoxy-2-phenylmethoxypropanal
PubChem CID71407988
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name(2R)-3-hexadecoxy-2-phenylmethoxypropanal
SMILESCCCCCCCCCCCCCCCCOC[C@H](C=O)OCc1ccccc1
InChIInChI=1S/C26H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-24-26(22-27)29-23-25-19-16-15-17-20-25/h15-17,19-20,22,26H,2-14,18,21,23-24H2,1H3/t26-/m0/s1
InChIKeyRUVBVQUOVABTCV-SANMLTNESA-N
XLogP7.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.27
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 (2R)-3-hexadecoxy-2-phenylmethoxypropanal 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

(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
CID 163435782
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
(3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal
CID 87328584
(2R)-4-oxo-2-phenylmethoxydecanal
CID 102575981
azane;hexoxymethylbenzene
CID 174805489
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
(3R)-3-phenylmethoxyoctadecanal
CID 71606936

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hexadecoxy-2-phenylmethoxypropanal?
The IUPAC name of (2R)-3-hexadecoxy-2-phenylmethoxypropanal (CID 71407988) is (2R)-3-hexadecoxy-2-phenylmethoxypropanal.
What is the SMILES notation for (2R)-3-hexadecoxy-2-phenylmethoxypropanal?
The canonical SMILES for (2R)-3-hexadecoxy-2-phenylmethoxypropanal is CCCCCCCCCCCCCCCCOC[C@H](C=O)OCc1ccccc1.
What is the InChIKey of (2R)-3-hexadecoxy-2-phenylmethoxypropanal?
The InChIKey is RUVBVQUOVABTCV-SANMLTNESA-N. The full InChI is InChI=1S/C26H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-24-26(22-27)29-23-25-19-16-15-17-20-25/h15-17,19-20,22,26H,2-14,18,21,23-24H2,1H3/t26-/m0/s1.
What are the key properties of (2R)-3-hexadecoxy-2-phenylmethoxypropanal?
(2R)-3-hexadecoxy-2-phenylmethoxypropanal has a molecular weight of 404.64 g/mol, XLogP of 7.27, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hexadecoxy-2-phenylmethoxypropanal is sourced from PubChem (CID 71407988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).