3-octadecoxy-2-(1,3-thiazol-2-yloxy)propan-1-ol

C24H45NO3S — CID 19986116

IUPAC3-octadecoxy-2-(1,3-thiazol-2-yloxy)propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(CO)Oc1nccs1
InChIInChI=1S/C24H45NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-22-23(21-26)28-24-25-18-20-29-24/h18,20,23,26H,2-17,19,21-22H2,1H3
InChIKeyMSNPWDOWGWVYQV-UHFFFAOYSA-N
MW427.70 g/mol
LogP7.16
Rot. Bonds22

About 3-octadecoxy-2-(1,3-thiazol-2-yloxy)propan-1-ol

3-octadecoxy-2-(1,3-thiazol-2-yloxy)propan-1-ol (PubChem CID 19986116) has the molecular formula C24H45NO3S and a molecular weight of 427.70 g/mol. Its IUPAC name is 3-octadecoxy-2-(1,3-thiazol-2-yloxy)propan-1-ol.

Molecular Properties

Compound Name3-octadecoxy-2-(1,3-thiazol-2-yloxy)propan-1-ol
PubChem CID19986116
Molecular FormulaC24H45NO3S
Molecular Weight427.70 g/mol
Exact Mass427.31
IUPAC Name3-octadecoxy-2-(1,3-thiazol-2-yloxy)propan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(CO)Oc1nccs1
InChIInChI=1S/C24H45NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-22-23(21-26)28-24-25-18-20-29-24/h18,20,23,26H,2-17,19,21-22H2,1H3
InChIKeyMSNPWDOWGWVYQV-UHFFFAOYSA-N
XLogP7.16
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.70
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroperoxy-3-pentoxypropan-1-ol
CID 87237647
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
2-butoxy-1,3-thiazole;propane
CID 143891119
(2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol
CID 163881476
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
2-(decoxymethyl)propane-1,3-diol
CID 138675067
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472

Frequently Asked Questions

What is the IUPAC name of 3-octadecoxy-2-(1,3-thiazol-2-yloxy)propan-1-ol?
The IUPAC name of 3-octadecoxy-2-(1,3-thiazol-2-yloxy)propan-1-ol (CID 19986116) is 3-octadecoxy-2-(1,3-thiazol-2-yloxy)propan-1-ol.
What is the SMILES notation for 3-octadecoxy-2-(1,3-thiazol-2-yloxy)propan-1-ol?
The canonical SMILES for 3-octadecoxy-2-(1,3-thiazol-2-yloxy)propan-1-ol is CCCCCCCCCCCCCCCCCCOCC(CO)Oc1nccs1.
What is the InChIKey of 3-octadecoxy-2-(1,3-thiazol-2-yloxy)propan-1-ol?
The InChIKey is MSNPWDOWGWVYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-22-23(21-26)28-24-25-18-20-29-24/h18,20,23,26H,2-17,19,21-22H2,1H3.
What are the key properties of 3-octadecoxy-2-(1,3-thiazol-2-yloxy)propan-1-ol?
3-octadecoxy-2-(1,3-thiazol-2-yloxy)propan-1-ol has a molecular weight of 427.70 g/mol, XLogP of 7.16, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecoxy-2-(1,3-thiazol-2-yloxy)propan-1-ol is sourced from PubChem (CID 19986116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).