3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol

C13H24OS — CID 123680401

IUPAC3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol
SMILESCCCSCC(C)=CCCC(C)=CCO
InChIInChI=1S/C13H24OS/c1-4-10-15-11-13(3)7-5-6-12(2)8-9-14/h7-8,14H,4-6,9-11H2,1-3H3
InChIKeySUZUXNNHQLSCTC-UHFFFAOYSA-N
MW228.40 g/mol
LogP3.79
Rot. Bonds8

About 3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol

3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol (PubChem CID 123680401) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol.

Molecular Properties

Compound Name3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol
PubChem CID123680401
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol
SMILESCCCSCC(C)=CCCC(C)=CCO
InChIInChI=1S/C13H24OS/c1-4-10-15-11-13(3)7-5-6-12(2)8-9-14/h7-8,14H,4-6,9-11H2,1-3H3
InChIKeySUZUXNNHQLSCTC-UHFFFAOYSA-N
XLogP3.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanol
CID 71498384
S-[(4E,8E,12E,16Z,20Z,24Z,28Z,32Z,36Z,40Z)-42-hydroxy-4,8,12,16,20,24,28,32,36,40-decamethyldotetraconta-4,8,12,16,20,24,28,32,36,40-decaenyl] ethanethioate
CID 168287820
3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol
CID 71498343
1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-ol
CID 71498428
2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol
CID 71498464
2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylethanol
CID 71498496
2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanol
CID 71498497
2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanol
CID 71498498
(2E)-3,7-dimethyl-6-(methylsulfanylmethyl)octa-2,7-dien-1-ol
CID 14090486
(E)-3-methyl-4-[4-[(4-methyl-3,6-dihydro-2H-thiopyran-6-yl)methyl]-3,6-dihydro-2H-thiopyran-6-yl]but-2-en-1-ol
CID 135048320
(2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol
CID 162417045
2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol
CID 166441704

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol?
The IUPAC name of 3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol (CID 123680401) is 3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol.
What is the SMILES notation for 3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol?
The canonical SMILES for 3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol is CCCSCC(C)=CCCC(C)=CCO.
What is the InChIKey of 3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol?
The InChIKey is SUZUXNNHQLSCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-4-10-15-11-13(3)7-5-6-12(2)8-9-14/h7-8,14H,4-6,9-11H2,1-3H3.
What are the key properties of 3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol?
3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol has a molecular weight of 228.40 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-propylsulfanylocta-2,6-dien-1-ol is sourced from PubChem (CID 123680401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).