(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid

C15H24O5S — CID 72707212

IUPAC(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid
SMILESCCC(C)/C=C(C)/C=C/C=C/C=C/C(=O)O.CS(=O)(=O)O
InChIInChI=1S/C14H20O2.CH4O3S/c1-4-12(2)11-13(3)9-7-5-6-8-10-14(15)16;1-5(2,3)4/h5-12H,4H2,1-3H3,(H,15,16);1H3,(H,2,3,4)/b6-5+,9-7+,10-8+,13-11+;
InChIKeyUFTIOLVKBLDYFD-QWXNXTBDSA-N
MW316.42 g/mol
LogP3.24
Rot. Bonds6

About (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid

(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid (PubChem CID 72707212) has the molecular formula C15H24O5S and a molecular weight of 316.42 g/mol. Its IUPAC name is (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid
PubChem CID72707212
Molecular FormulaC15H24O5S
Molecular Weight316.42 g/mol
Exact Mass316.13
IUPAC Name(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid
SMILESCCC(C)/C=C(C)/C=C/C=C/C=C/C(=O)O.CS(=O)(=O)O
InChIInChI=1S/C14H20O2.CH4O3S/c1-4-12(2)11-13(3)9-7-5-6-8-10-14(15)16;1-5(2,3)4/h5-12H,4H2,1-3H3,(H,15,16);1H3,(H,2,3,4)/b6-5+,9-7+,10-8+,13-11+;
InChIKeyUFTIOLVKBLDYFD-QWXNXTBDSA-N
XLogP3.24
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E,8S,10S)-6,8,10-trimethyldodeca-2,4,6-trienal
CID 132992266
ethanol;(2E,4E)-hexa-2,4-dienedioic acid
CID 174832152
acetic acid;methanesulfonic acid;propanoic acid
CID 87710299
(2E,4Z)-2,4,6-trimethylocta-2,4-dien-1-ol
CID 101448778
(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid
CID 101364163
hexa-2,4-dienedioic acid
CID 310
(3E,5S)-3-[(2E,4E,6E,8E,10R)-1-hydroxy-8,10-dimethyldodeca-2,4,6,8-tetraenylidene]-5-[(S)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
CID 172868375
(2E,4E)-hexa-2,4-dienoic acid;propane-1-sulfonic acid
CID 160573777
8-methyldeca-2,4-dienoic acid
CID 154133307
(2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-5-hydroxy-3,8-dimethyl-2-[(E)-4-methylhex-2-en-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid
CID 58193192
(4R)-2,4-dimethylhex-2-ene
CID 142611901
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid?
The IUPAC name of (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid (CID 72707212) is (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid.
What is the SMILES notation for (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid?
The canonical SMILES for (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid is CCC(C)/C=C(C)/C=C/C=C/C=C/C(=O)O.CS(=O)(=O)O.
What is the InChIKey of (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid?
The InChIKey is UFTIOLVKBLDYFD-QWXNXTBDSA-N. The full InChI is InChI=1S/C14H20O2.CH4O3S/c1-4-12(2)11-13(3)9-7-5-6-8-10-14(15)16;1-5(2,3)4/h5-12H,4H2,1-3H3,(H,15,16);1H3,(H,2,3,4)/b6-5+,9-7+,10-8+,13-11+;.
What are the key properties of (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid?
(2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid has a molecular weight of 316.42 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoic acid;methanesulfonic acid is sourced from PubChem (CID 72707212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).