1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol

C28H50O3 — CID 54196752

IUPAC1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol
SMILESCCCCCCCCCCCCCCCC(OC(O)CC)C(C)OCc1ccccc1
InChIInChI=1S/C28H50O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23-27(31-28(29)5-2)25(3)30-24-26-21-18-17-19-22-26/h17-19,21-22,25,27-29H,4-16,20,23-24H2,1-3H3
InChIKeyPMIYBOOMXGMLNB-UHFFFAOYSA-N
MW434.71 g/mol
LogP8.19
Rot. Bonds21

About 1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol

1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol (PubChem CID 54196752) has the molecular formula C28H50O3 and a molecular weight of 434.71 g/mol. Its IUPAC name is 1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol.

Molecular Properties

Compound Name1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol
PubChem CID54196752
Molecular FormulaC28H50O3
Molecular Weight434.71 g/mol
Exact Mass434.38
IUPAC Name1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol
SMILESCCCCCCCCCCCCCCCC(OC(O)CC)C(C)OCc1ccccc1
InChIInChI=1S/C28H50O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23-27(31-28(29)5-2)25(3)30-24-26-21-18-17-19-22-26/h17-19,21-22,25,27-29H,4-16,20,23-24H2,1-3H3
InChIKeyPMIYBOOMXGMLNB-UHFFFAOYSA-N
XLogP8.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-phenylmethoxydecan-1-ol
CID 152749890
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol
CID 121337238
4-phenylmethoxynonadecan-1-ol
CID 15735676
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
7-methyl-6-phenylmethoxynonan-1-ol
CID 174832736
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
1-heptoxy-1-phenylmethoxypropan-2-ol
CID 70426834
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol?
The IUPAC name of 1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol (CID 54196752) is 1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol.
What is the SMILES notation for 1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol?
The canonical SMILES for 1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol is CCCCCCCCCCCCCCCC(OC(O)CC)C(C)OCc1ccccc1.
What is the InChIKey of 1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol?
The InChIKey is PMIYBOOMXGMLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23-27(31-28(29)5-2)25(3)30-24-26-21-18-17-19-22-26/h17-19,21-22,25,27-29H,4-16,20,23-24H2,1-3H3.
What are the key properties of 1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol?
1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol has a molecular weight of 434.71 g/mol, XLogP of 8.19, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol is sourced from PubChem (CID 54196752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).