[(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate

C12H22O3S — CID 10634187

IUPAC[(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate
SMILESCC/C(C)=C\CC/C(C)=C/COS(C)(=O)=O
InChIInChI=1S/C12H22O3S/c1-5-11(2)7-6-8-12(3)9-10-15-16(4,13)14/h7,9H,5-6,8,10H2,1-4H3/b11-7-,12-9+
InChIKeySNGXKPONUNZWRP-VNPQWULESA-N
MW246.37 g/mol
LogP3.05
Rot. Bonds7

About [(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate

[(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate (PubChem CID 10634187) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is [(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate.

Molecular Properties

Compound Name[(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate
PubChem CID10634187
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name[(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate
SMILESCC/C(C)=C\CC/C(C)=C/COS(C)(=O)=O
InChIInChI=1S/C12H22O3S/c1-5-11(2)7-6-8-12(3)9-10-15-16(4,13)14/h7,9H,5-6,8,10H2,1-4H3/b11-7-,12-9+
InChIKeySNGXKPONUNZWRP-VNPQWULESA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate
CID 71736876
3,7,11-trimethyltrideca-2,6,10-trienyl dihydrogen phosphate
CID 161243603
(5E,9E)-6,10-dimethyldodeca-5,9-dien-2-one
CID 5363460
(3E,7E)-4,8-dimethyldeca-3,7-dien-1-ol
CID 22749874
3,7,11-trimethyltrideca-2,6,10-triene
CID 54049885
(6E,10E,14E,18E)-2,6,11,15,19-pentamethylhenicosa-2,6,10,14,18-pentaene
CID 91751137
(2E)-3,7-dimethylnona-2,6-dienoic acid
CID 170842129
1-hydroxy-2,6-dimethyl-8-propanoyloxyocta-2,6-diene-1-sulfonic acid
CID 154630188
(E)-7-methylnon-6-en-3-one
CID 22749805
(E)-5-methylhept-4-enoic acid
CID 83694352
tris[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] phosphate
CID 122511254
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate
CID 71736880

Frequently Asked Questions

What is the IUPAC name of [(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate?
The IUPAC name of [(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate (CID 10634187) is [(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate.
What is the SMILES notation for [(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate?
The canonical SMILES for [(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate is CC/C(C)=C\CC/C(C)=C/COS(C)(=O)=O.
What is the InChIKey of [(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate?
The InChIKey is SNGXKPONUNZWRP-VNPQWULESA-N. The full InChI is InChI=1S/C12H22O3S/c1-5-11(2)7-6-8-12(3)9-10-15-16(4,13)14/h7,9H,5-6,8,10H2,1-4H3/b11-7-,12-9+.
What are the key properties of [(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate?
[(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate has a molecular weight of 246.37 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6Z)-3,7-dimethylnona-2,6-dienyl] methanesulfonate is sourced from PubChem (CID 10634187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).