1-octadecoxy-3-pyridin-2-yloxypropan-2-ol

C26H47NO3 — CID 71323407

IUPAC1-octadecoxy-3-pyridin-2-yloxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)COc1ccccn1
InChIInChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-23-25(28)24-30-26-20-17-18-21-27-26/h17-18,20-21,25,28H,2-16,19,22-24H2,1H3
InChIKeyNJKYHBCIAYPKOB-UHFFFAOYSA-N
MW421.67 g/mol
LogP7.10
Rot. Bonds22

About 1-octadecoxy-3-pyridin-2-yloxypropan-2-ol

1-octadecoxy-3-pyridin-2-yloxypropan-2-ol (PubChem CID 71323407) has the molecular formula C26H47NO3 and a molecular weight of 421.67 g/mol. Its IUPAC name is 1-octadecoxy-3-pyridin-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-octadecoxy-3-pyridin-2-yloxypropan-2-ol
PubChem CID71323407
Molecular FormulaC26H47NO3
Molecular Weight421.67 g/mol
Exact Mass421.36
IUPAC Name1-octadecoxy-3-pyridin-2-yloxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)COc1ccccn1
InChIInChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-23-25(28)24-30-26-20-17-18-21-27-26/h17-18,20-21,25,28H,2-16,19,22-24H2,1H3
InChIKeyNJKYHBCIAYPKOB-UHFFFAOYSA-N
XLogP7.10
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxy-3-octadecoxypropoxy)pyridine-3-carbonitrile
CID 167021955
1-hexoxy-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 60633804
1-(2-aminophenoxy)-3-hexoxypropan-2-ol
CID 62267422
(2R)-1-octoxy-3-trityloxypropan-2-ol
CID 67230477
1-tetradecoxy-3-trityloxypropan-2-ol
CID 12896847
1-(2-aminophenoxy)-3-pentoxypropan-2-ol
CID 62268656
(2R)-1-icosoxy-3-trityloxypropan-2-ol
CID 67327008
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
benzyl 4-(2-hydroxy-3-pyridin-2-yloxypropoxy)butanoate
CID 134368666
4-[3-(4-decoxyphenoxy)-2-hydroxypropoxy]butan-1-ol
CID 10960272
3-(2-hydroxy-3-tetradecoxypropoxy)phenol
CID 154641775
(2R)-1-butoxy-3-(pyridin-2-ylamino)propan-2-ol
CID 638982

Frequently Asked Questions

What is the IUPAC name of 1-octadecoxy-3-pyridin-2-yloxypropan-2-ol?
The IUPAC name of 1-octadecoxy-3-pyridin-2-yloxypropan-2-ol (CID 71323407) is 1-octadecoxy-3-pyridin-2-yloxypropan-2-ol.
What is the SMILES notation for 1-octadecoxy-3-pyridin-2-yloxypropan-2-ol?
The canonical SMILES for 1-octadecoxy-3-pyridin-2-yloxypropan-2-ol is CCCCCCCCCCCCCCCCCCOCC(O)COc1ccccn1.
What is the InChIKey of 1-octadecoxy-3-pyridin-2-yloxypropan-2-ol?
The InChIKey is NJKYHBCIAYPKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-23-25(28)24-30-26-20-17-18-21-27-26/h17-18,20-21,25,28H,2-16,19,22-24H2,1H3.
What are the key properties of 1-octadecoxy-3-pyridin-2-yloxypropan-2-ol?
1-octadecoxy-3-pyridin-2-yloxypropan-2-ol has a molecular weight of 421.67 g/mol, XLogP of 7.10, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecoxy-3-pyridin-2-yloxypropan-2-ol is sourced from PubChem (CID 71323407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).