(2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium

C24H47NO3 — CID 155703657

IUPAC(2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium
SMILESCC(C)=CCC/C(C)=C/C(=O)[O-].CCCC[N+](CCO)(CCCC)CCCC
InChIInChI=1S/C14H32NO.C10H16O2/c1-4-7-10-15(13-14-16,11-8-5-2)12-9-6-3;1-8(2)5-4-6-9(3)7-10(11)12/h16H,4-14H2,1-3H3;5,7H,4,6H2,1-3H3,(H,11,12)/q+1;/p-1/b;9-7+
InChIKeyWMRBPROXZVBJMY-FXDYKFNQSA-M
MW397.64 g/mol
LogP4.62
Rot. Bonds15

About (2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium

(2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium (PubChem CID 155703657) has the molecular formula C24H47NO3 and a molecular weight of 397.64 g/mol. Its IUPAC name is (2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name(2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium
PubChem CID155703657
Molecular FormulaC24H47NO3
Molecular Weight397.64 g/mol
Exact Mass397.36
IUPAC Name(2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium
SMILESCC(C)=CCC/C(C)=C/C(=O)[O-].CCCC[N+](CCO)(CCCC)CCCC
InChIInChI=1S/C14H32NO.C10H16O2/c1-4-7-10-15(13-14-16,11-8-5-2)12-9-6-3;1-8(2)5-4-6-9(3)7-10(11)12/h16H,4-14H2,1-3H3;5,7H,4,6H2,1-3H3,(H,11,12)/q+1;/p-1/b;9-7+
InChIKeyWMRBPROXZVBJMY-FXDYKFNQSA-M
XLogP4.62
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.64
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tetrakis((2E)-3,7-dimethylocta-2,6-dienoate);molybdenum(4+)
CID 175882289
barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate)
CID 175905407
(E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium)
CID 87376086
tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate
CID 87587536
heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174641388
bis(tetrabutylazanium);carbonate
CID 14746847
potassium;(E)-but-2-enedioate;tetrabutylazanium
CID 87375823
dibutyl-hexyl-(2-hydroxyethyl)azanium
CID 139954818
(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one
CID 11442518
butan-1-ol;3,7-dimethylocta-2,6-dienal
CID 175220199
(2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid
CID 175327394
2,6-dimethyltetradeca-2,6-diene
CID 57189781

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium?
The IUPAC name of (2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium (CID 155703657) is (2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium.
What is the SMILES notation for (2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium?
The canonical SMILES for (2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium is CC(C)=CCC/C(C)=C/C(=O)[O-].CCCC[N+](CCO)(CCCC)CCCC.
What is the InChIKey of (2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium?
The InChIKey is WMRBPROXZVBJMY-FXDYKFNQSA-M. The full InChI is InChI=1S/C14H32NO.C10H16O2/c1-4-7-10-15(13-14-16,11-8-5-2)12-9-6-3;1-8(2)5-4-6-9(3)7-10(11)12/h16H,4-14H2,1-3H3;5,7H,4,6H2,1-3H3,(H,11,12)/q+1;/p-1/b;9-7+.
What are the key properties of (2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium?
(2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium has a molecular weight of 397.64 g/mol, XLogP of 4.62, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethylocta-2,6-dienoate;tributyl(2-hydroxyethyl)azanium is sourced from PubChem (CID 155703657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).