[(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate

C11H22O4S — CID 11218919

IUPAC[(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate
SMILESC/C(=C\CCC(C)CCOS(C)(=O)=O)CO
InChIInChI=1S/C11H22O4S/c1-10(5-4-6-11(2)9-12)7-8-15-16(3,13)14/h6,10,12H,4-5,7-9H2,1-3H3/b11-6+
InChIKeyWCZXOTMPNONIOQ-IZZDOVSWSA-N
MW250.36 g/mol
LogP1.71
Rot. Bonds8

About [(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate

[(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate (PubChem CID 11218919) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is [(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate.

Molecular Properties

Compound Name[(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate
PubChem CID11218919
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name[(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate
SMILESC/C(=C\CCC(C)CCOS(C)(=O)=O)CO
InChIInChI=1S/C11H22O4S/c1-10(5-4-6-11(2)9-12)7-8-15-16(3,13)14/h6,10,12H,4-5,7-9H2,1-3H3/b11-6+
InChIKeyWCZXOTMPNONIOQ-IZZDOVSWSA-N
XLogP1.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,6-dimethyloct-2-ene-1,8-diol;methane
CID 175717951
3,7-dimethyloctyl methanesulfonate
CID 77230634
(7-hydroxy-6-methylhept-5-en-2-yl) acetate
CID 165356951
(Z)-8,8-diethoxy-2,6-dimethyloct-2-en-1-ol
CID 140695311
[(E)-4-methyl-5-trimethylsilylpent-3-enyl] methanesulfonate
CID 121216102
[(6Z,10Z,14Z,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-6,10,14,18,22,26-hexaenyl] dihydrogen phosphate
CID 73427393
[(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42E,46E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-6,10,14,18,22,26,30,34,38,42,46,50-dodecaenyl] dihydrogen phosphate
CID 91819787
[(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54Z,58Z,62Z,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenyl] dihydrogen phosphate
CID 91820439
(Z,3S)-3,7-dimethylnon-6-en-1-ol
CID 156871638
[(E,3R)-3-propan-2-ylhex-4-enyl] methanesulfonate
CID 125475581
[(5E,9E)-11-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl] acetate
CID 11043303
[(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34,38,42-decaenyl] dihydrogen phosphate
CID 91819914

Frequently Asked Questions

What is the IUPAC name of [(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate?
The IUPAC name of [(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate (CID 11218919) is [(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate.
What is the SMILES notation for [(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate?
The canonical SMILES for [(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate is C/C(=C\CCC(C)CCOS(C)(=O)=O)CO.
What is the InChIKey of [(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate?
The InChIKey is WCZXOTMPNONIOQ-IZZDOVSWSA-N. The full InChI is InChI=1S/C11H22O4S/c1-10(5-4-6-11(2)9-12)7-8-15-16(3,13)14/h6,10,12H,4-5,7-9H2,1-3H3/b11-6+.
What are the key properties of [(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate?
[(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate has a molecular weight of 250.36 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8-hydroxy-3,7-dimethyloct-6-enyl] methanesulfonate is sourced from PubChem (CID 11218919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).