8-(4-hydroxybutylsulfanyl)-3,7-dimethylocta-2,6-dien-1-ol

C14H26O2S — CID 71368859

IUPAC8-(4-hydroxybutylsulfanyl)-3,7-dimethylocta-2,6-dien-1-ol
SMILESCC(=CCO)CCC=C(C)CSCCCCO
InChIInChI=1S/C14H26O2S/c1-13(8-10-16)6-5-7-14(2)12-17-11-4-3-9-15/h7-8,15-16H,3-6,9-12H2,1-2H3
InChIKeyAFCQDHNLGSGZQT-UHFFFAOYSA-N
MW258.43 g/mol
LogP3.16
Rot. Bonds10

About 8-(4-hydroxybutylsulfanyl)-3,7-dimethylocta-2,6-dien-1-ol

8-(4-hydroxybutylsulfanyl)-3,7-dimethylocta-2,6-dien-1-ol (PubChem CID 71368859) has the molecular formula C14H26O2S and a molecular weight of 258.43 g/mol. Its IUPAC name is 8-(4-hydroxybutylsulfanyl)-3,7-dimethylocta-2,6-dien-1-ol.

Molecular Properties

Compound Name8-(4-hydroxybutylsulfanyl)-3,7-dimethylocta-2,6-dien-1-ol
PubChem CID71368859
Molecular FormulaC14H26O2S
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name8-(4-hydroxybutylsulfanyl)-3,7-dimethylocta-2,6-dien-1-ol
SMILESCC(=CCO)CCC=C(C)CSCCCCO
InChIInChI=1S/C14H26O2S/c1-13(8-10-16)6-5-7-14(2)12-17-11-4-3-9-15/h7-8,15-16H,3-6,9-12H2,1-2H3
InChIKeyAFCQDHNLGSGZQT-UHFFFAOYSA-N
XLogP3.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-hydroxybutylsulfanyl)-3,7-dimethylocta-2,6-dien-1-ol?
The IUPAC name of 8-(4-hydroxybutylsulfanyl)-3,7-dimethylocta-2,6-dien-1-ol (CID 71368859) is 8-(4-hydroxybutylsulfanyl)-3,7-dimethylocta-2,6-dien-1-ol.
What is the SMILES notation for 8-(4-hydroxybutylsulfanyl)-3,7-dimethylocta-2,6-dien-1-ol?
The canonical SMILES for 8-(4-hydroxybutylsulfanyl)-3,7-dimethylocta-2,6-dien-1-ol is CC(=CCO)CCC=C(C)CSCCCCO.
What is the InChIKey of 8-(4-hydroxybutylsulfanyl)-3,7-dimethylocta-2,6-dien-1-ol?
The InChIKey is AFCQDHNLGSGZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S/c1-13(8-10-16)6-5-7-14(2)12-17-11-4-3-9-15/h7-8,15-16H,3-6,9-12H2,1-2H3.
What are the key properties of 8-(4-hydroxybutylsulfanyl)-3,7-dimethylocta-2,6-dien-1-ol?
8-(4-hydroxybutylsulfanyl)-3,7-dimethylocta-2,6-dien-1-ol has a molecular weight of 258.43 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-hydroxybutylsulfanyl)-3,7-dimethylocta-2,6-dien-1-ol is sourced from PubChem (CID 71368859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).