3-(2-phenylmethoxyoctadecoxy)propan-1-ol

C28H50O3 — CID 70438045

IUPAC3-(2-phenylmethoxyoctadecoxy)propan-1-ol
SMILESCCCCCCCCCCCCCCCCC(COCCCO)OCc1ccccc1
InChIInChI=1S/C28H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-28(26-30-24-19-23-29)31-25-27-20-16-15-17-21-27/h15-17,20-21,28-29H,2-14,18-19,22-26H2,1H3
InChIKeyAUGHJHGKSXNQBN-UHFFFAOYSA-N
MW434.71 g/mol
LogP7.84
Rot. Bonds23

About 3-(2-phenylmethoxyoctadecoxy)propan-1-ol

3-(2-phenylmethoxyoctadecoxy)propan-1-ol (PubChem CID 70438045) has the molecular formula C28H50O3 and a molecular weight of 434.71 g/mol. Its IUPAC name is 3-(2-phenylmethoxyoctadecoxy)propan-1-ol.

Molecular Properties

Compound Name3-(2-phenylmethoxyoctadecoxy)propan-1-ol
PubChem CID70438045
Molecular FormulaC28H50O3
Molecular Weight434.71 g/mol
Exact Mass434.38
IUPAC Name3-(2-phenylmethoxyoctadecoxy)propan-1-ol
SMILESCCCCCCCCCCCCCCCCC(COCCCO)OCc1ccccc1
InChIInChI=1S/C28H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-28(26-30-24-19-23-29)31-25-27-20-16-15-17-21-27/h15-17,20-21,28-29H,2-14,18-19,22-26H2,1H3
InChIKeyAUGHJHGKSXNQBN-UHFFFAOYSA-N
XLogP7.84
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenylmethoxynonadecan-1-ol
CID 15735676
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol
CID 23238760
(7S)-7,10-bis(phenylmethoxy)decan-1-ol
CID 25269371
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
CID 155015070
(3R)-3,7-bis(phenylmethoxy)heptan-1-ol
CID 135025227
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate
CID 168985477
hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate
CID 168985559
(E)-8-phenylmethoxyhexadec-2-en-1-ol
CID 68638312
2-octadecan-5-yloxyethoxymethylbenzene
CID 122548106

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylmethoxyoctadecoxy)propan-1-ol?
The IUPAC name of 3-(2-phenylmethoxyoctadecoxy)propan-1-ol (CID 70438045) is 3-(2-phenylmethoxyoctadecoxy)propan-1-ol.
What is the SMILES notation for 3-(2-phenylmethoxyoctadecoxy)propan-1-ol?
The canonical SMILES for 3-(2-phenylmethoxyoctadecoxy)propan-1-ol is CCCCCCCCCCCCCCCCC(COCCCO)OCc1ccccc1.
What is the InChIKey of 3-(2-phenylmethoxyoctadecoxy)propan-1-ol?
The InChIKey is AUGHJHGKSXNQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-28(26-30-24-19-23-29)31-25-27-20-16-15-17-21-27/h15-17,20-21,28-29H,2-14,18-19,22-26H2,1H3.
What are the key properties of 3-(2-phenylmethoxyoctadecoxy)propan-1-ol?
3-(2-phenylmethoxyoctadecoxy)propan-1-ol has a molecular weight of 434.71 g/mol, XLogP of 7.84, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylmethoxyoctadecoxy)propan-1-ol is sourced from PubChem (CID 70438045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).