3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol

C26H54O3S — CID 54387312

IUPAC3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(CCSCCCO)OC
InChIInChI=1S/C26H54O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-25-26(28-2)20-24-30-23-19-21-27/h26-27H,3-25H2,1-2H3
InChIKeyVEDHSWGWAVCSFG-UHFFFAOYSA-N
MW446.78 g/mol
LogP7.79
Rot. Bonds26

About 3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol

3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol (PubChem CID 54387312) has the molecular formula C26H54O3S and a molecular weight of 446.78 g/mol. Its IUPAC name is 3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol
PubChem CID54387312
Molecular FormulaC26H54O3S
Molecular Weight446.78 g/mol
Exact Mass446.38
IUPAC Name3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(CCSCCCO)OC
InChIInChI=1S/C26H54O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-25-26(28-2)20-24-30-23-19-21-27/h26-27H,3-25H2,1-2H3
InChIKeyVEDHSWGWAVCSFG-UHFFFAOYSA-N
XLogP7.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.78
LogP ≤ 57.79
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

(3S)-4-hexadecoxy-3-methoxybutan-1-ol
CID 11393808
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol
CID 88651097
methane;1-(2-methoxybutoxy)hexadecane
CID 161162906
[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid
CID 10364120
(4S)-4-methoxyundecan-1-ol
CID 53329455
12-methoxyoctadecan-1-ol
CID 18347175
2-(1,3-dioctoxypropan-2-yloxy)ethanol
CID 132520295
3-hexadecoxy-2-methoxypropan-1-amine
CID 14992264
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol
CID 19901104

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol?
The IUPAC name of 3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol (CID 54387312) is 3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol.
What is the SMILES notation for 3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol?
The canonical SMILES for 3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol is CCCCCCCCCCCCCCCCCCOCC(CCSCCCO)OC.
What is the InChIKey of 3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol?
The InChIKey is VEDHSWGWAVCSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-25-26(28-2)20-24-30-23-19-21-27/h26-27H,3-25H2,1-2H3.
What are the key properties of 3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol?
3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol has a molecular weight of 446.78 g/mol, XLogP of 7.79, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol is sourced from PubChem (CID 54387312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).