3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol

C26H46O4 — CID 23238760

IUPAC3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol
SMILESCCCCCCCCCCCCCCC(COCC(O)CO)OCc1ccccc1
InChIInChI=1S/C26H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-26(23-29-22-25(28)20-27)30-21-24-17-14-13-15-18-24/h13-15,17-18,25-28H,2-12,16,19-23H2,1H3
InChIKeyFWEYEAUPUCLCQP-UHFFFAOYSA-N
MW422.65 g/mol
LogP6.03
Rot. Bonds21

About 3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol

3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol (PubChem CID 23238760) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is 3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol
PubChem CID23238760
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol
SMILESCCCCCCCCCCCCCCC(COCC(O)CO)OCc1ccccc1
InChIInChI=1S/C26H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-26(23-29-22-25(28)20-27)30-21-24-17-14-13-15-18-24/h13-15,17-18,25-28H,2-12,16,19-23H2,1H3
InChIKeyFWEYEAUPUCLCQP-UHFFFAOYSA-N
XLogP6.03
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
4-phenylmethoxynonadecan-1-ol
CID 15735676
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
1-phenylmethoxydecan-1-ol
CID 152749890
5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355
10-hydroxy-6-phenylmethoxyoctadecanoic acid
CID 101300161
(E)-8-phenylmethoxyhexadec-2-en-1-ol
CID 68638312

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol?
The IUPAC name of 3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol (CID 23238760) is 3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol.
What is the SMILES notation for 3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol?
The canonical SMILES for 3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol is CCCCCCCCCCCCCCC(COCC(O)CO)OCc1ccccc1.
What is the InChIKey of 3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol?
The InChIKey is FWEYEAUPUCLCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-26(23-29-22-25(28)20-27)30-21-24-17-14-13-15-18-24/h13-15,17-18,25-28H,2-12,16,19-23H2,1H3.
What are the key properties of 3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol?
3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol has a molecular weight of 422.65 g/mol, XLogP of 6.03, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol is sourced from PubChem (CID 23238760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).