(2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol

C29H52O3 — CID 69098016

IUPAC(2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC[C@](C)(CO)OCc1ccccc1
InChIInChI=1S/C29H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31-27-29(2,26-30)32-25-28-22-19-18-20-23-28/h18-20,22-23,30H,3-17,21,24-27H2,1-2H3/t29-/m0/s1
InChIKeyNKJVPOZQXSEGEX-LJAQVGFWSA-N
MW448.73 g/mol
LogP8.23
Rot. Bonds23

About (2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol

(2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol (PubChem CID 69098016) has the molecular formula C29H52O3 and a molecular weight of 448.73 g/mol. Its IUPAC name is (2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol.

Molecular Properties

Compound Name(2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol
PubChem CID69098016
Molecular FormulaC29H52O3
Molecular Weight448.73 g/mol
Exact Mass448.39
IUPAC Name(2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC[C@](C)(CO)OCc1ccccc1
InChIInChI=1S/C29H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31-27-29(2,26-30)32-25-28-22-19-18-20-23-28/h18-20,22-23,30H,3-17,21,24-27H2,1-2H3/t29-/m0/s1
InChIKeyNKJVPOZQXSEGEX-LJAQVGFWSA-N
XLogP8.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.73
LogP ≤ 58.23
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

2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
azane;hexoxymethylbenzene
CID 174805489
2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol
CID 131987442
3-decoxypropylbenzene
CID 150065328
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol
CID 157211945
2,2-dimethyl-3-(3-phenylmethoxypropoxy)propan-1-ol
CID 165127154
1-bromotridecane;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-dodecoxyethoxymethylbenzene;ethane;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 159782559

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol?
The IUPAC name of (2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol (CID 69098016) is (2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol.
What is the SMILES notation for (2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol?
The canonical SMILES for (2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol is CCCCCCCCCCCCCCCCCCOC[C@](C)(CO)OCc1ccccc1.
What is the InChIKey of (2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol?
The InChIKey is NKJVPOZQXSEGEX-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31-27-29(2,26-30)32-25-28-22-19-18-20-23-28/h18-20,22-23,30H,3-17,21,24-27H2,1-2H3/t29-/m0/s1.
What are the key properties of (2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol?
(2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol has a molecular weight of 448.73 g/mol, XLogP of 8.23, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-octadecoxy-2-phenylmethoxypropan-1-ol is sourced from PubChem (CID 69098016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).