potassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene

C25H45KO2 — CID 153404554

IUPACpotassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene
SMILESCC.CC/[C-]=C(/C=C(/C=C\C=CCC)C(C)C)OCCC(C)CCOCC.[K+]
InChIInChI=1S/C23H39O2.C2H6.K/c1-7-10-11-12-14-22(20(4)5)19-23(13-8-2)25-18-16-21(6)15-17-24-9-3;1-2;/h10-12,14,19-21H,7-9,15-18H2,1-6H3;1-2H3;/q-1;;+1/b11-10?,14-12-,22-19-;;
InChIKeyDKMWKTXJPCRPGL-HWBKBGLASA-N
MW416.73 g/mol
LogP4.69
Rot. Bonds14

About potassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene

potassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene (PubChem CID 153404554) has the molecular formula C25H45KO2 and a molecular weight of 416.73 g/mol. Its IUPAC name is potassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene.

Molecular Properties

Compound Namepotassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene
PubChem CID153404554
Molecular FormulaC25H45KO2
Molecular Weight416.73 g/mol
Exact Mass416.31
IUPAC Namepotassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene
SMILESCC.CC/[C-]=C(/C=C(/C=C\C=CCC)C(C)C)OCCC(C)CCOCC.[K+]
InChIInChI=1S/C23H39O2.C2H6.K/c1-7-10-11-12-14-22(20(4)5)19-23(13-8-2)25-18-16-21(6)15-17-24-9-3;1-2;/h10-12,14,19-21H,7-9,15-18H2,1-6H3;1-2H3;/q-1;;+1/b11-10?,14-12-,22-19-;;
InChIKeyDKMWKTXJPCRPGL-HWBKBGLASA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.73
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze potassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene with MolForge

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Related Compounds

(4Z,6Z)-6-[(2S)-butan-2-yl]-4-fluoro-3-methylidene-5-propoxydeca-4,6-diene
CID 173821616
(4Z,8E,12Z)-8-fluoro-1-methoxy-4-(1-methoxyethenyl)-11,14-dimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene
CID 145122521
2-[(2Z,6E)-9-[(2E)-2-[(E)-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyprop-1-enyl]penta-2,4-dienoxy]-8,8-dimethylnona-2,6-dien-4-yl]oxirane
CID 89135129
1-(4-Methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene
CID 90151961
4-(2-Methoxyethyl)-3-methylidene-2-prop-2-enylideneoxolane
CID 123295464
(3Z,5E)-5-(5-methoxypentoxy)-2-methylhepta-1,3,5-triene
CID 129234808
(3E,5Z)-6-ethenyl-9-[(3Z,4Z,6E)-3-ethylidene-6-[(2-methylpropan-2-yl)oxy]octa-4,6-dienoxy]-3-[(2-methylpropan-2-yl)oxy]nona-1,3,5-triene
CID 129299153
(7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene
CID 129308690
8-(3-Methyl-5-octa-2,7-dienoxypentoxy)octa-1,6-diene
CID 140242220
ethane;(4E,6E)-6-(2-ethylbutoxy)-5-methylnona-1,4,6-triene;propan-2-one
CID 141875840
ethane;ethene;(7Z)-4-ethyl-6-[(3E,5E,7Z)-6-methoxynona-3,5,7-trienoxy]-2-methylnona-2,7-diene
CID 141892748
4-Ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyran
CID 141970260

Frequently Asked Questions

What is the IUPAC name of potassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene?
The IUPAC name of potassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene (CID 153404554) is potassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene.
What is the SMILES notation for potassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene?
The canonical SMILES for potassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene is CC.CC/[C-]=C(/C=C(/C=C\C=CCC)C(C)C)OCCC(C)CCOCC.[K+].
What is the InChIKey of potassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene?
The InChIKey is DKMWKTXJPCRPGL-HWBKBGLASA-N. The full InChI is InChI=1S/C23H39O2.C2H6.K/c1-7-10-11-12-14-22(20(4)5)19-23(13-8-2)25-18-16-21(6)15-17-24-9-3;1-2;/h10-12,14,19-21H,7-9,15-18H2,1-6H3;1-2H3;/q-1;;+1/b11-10?,14-12-,22-19-;;.
What are the key properties of potassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene?
potassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene has a molecular weight of 416.73 g/mol, XLogP of 4.69, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethane;(5E,7Z)-4-(5-ethoxy-3-methylpentoxy)-6-propan-2-yldodeca-3,5,7,9-tetraene is sourced from PubChem (CID 153404554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).