(2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol

C12H22OS — CID 162417045

IUPAC(2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol
SMILESCSCCC(C)=CCC/C(C)=C/CO
InChIInChI=1S/C12H22OS/c1-11(7-9-13)5-4-6-12(2)8-10-14-3/h6-7,13H,4-5,8-10H2,1-3H3/b11-7+,12-6?
InChIKeyJGYOEPLUUUBHKR-DLQOAAMJSA-N
MW214.37 g/mol
LogP3.40
Rot. Bonds7

About (2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol

(2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol (PubChem CID 162417045) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is (2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol.

Molecular Properties

Compound Name(2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol
PubChem CID162417045
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name(2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol
SMILESCSCCC(C)=CCC/C(C)=C/CO
InChIInChI=1S/C12H22OS/c1-11(7-9-13)5-4-6-12(2)8-10-14-3/h6-7,13H,4-5,8-10H2,1-3H3/b11-7+,12-6?
InChIKeyJGYOEPLUUUBHKR-DLQOAAMJSA-N
XLogP3.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
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
2-[(E)-3-methylpent-3-en-2-yl]sulfanylethanol
CID 176430968
(3E)-4,8-dimethyl-1-sulfanylnona-3,7-dien-2-ol
CID 18786824
(5,5-dimethyl-2H-thiophen-3-yl)methanol
CID 19003454
(E)-2-methyl-5-methylsulfanylpent-2-en-1-ol
CID 57829359

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol?
The IUPAC name of (2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol (CID 162417045) is (2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol.
What is the SMILES notation for (2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol?
The canonical SMILES for (2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol is CSCCC(C)=CCC/C(C)=C/CO.
What is the InChIKey of (2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol?
The InChIKey is JGYOEPLUUUBHKR-DLQOAAMJSA-N. The full InChI is InChI=1S/C12H22OS/c1-11(7-9-13)5-4-6-12(2)8-10-14-3/h6-7,13H,4-5,8-10H2,1-3H3/b11-7+,12-6?.
What are the key properties of (2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol?
(2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol has a molecular weight of 214.37 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethyl-9-methylsulfanylnona-2,6-dien-1-ol is sourced from PubChem (CID 162417045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).