sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate

C15H23NaO4 — CID 160844928

IUPACsodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)[O-].[Na+]
InChIInChI=1S/C15H24O4.Na/c1-12(2)6-4-7-13(3)10-11-19-15(18)9-5-8-14(16)17;/h6,10H,4-5,7-9,11H2,1-3H3,(H,16,17);/q;+1/p-1/b13-10+;
InChIKeyPOZCDMUGTATSGT-RSGUCCNWSA-M
MW290.33 g/mol
LogP-0.85
Rot. Bonds9

About sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate

sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate (PubChem CID 160844928) has the molecular formula C15H23NaO4 and a molecular weight of 290.33 g/mol. Its IUPAC name is sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate.

Molecular Properties

Compound Namesodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate
PubChem CID160844928
Molecular FormulaC15H23NaO4
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Namesodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)[O-].[Na+]
InChIInChI=1S/C15H24O4.Na/c1-12(2)6-4-7-13(3)10-11-19-15(18)9-5-8-14(16)17;/h6,10H,4-5,7-9,11H2,1-3H3,(H,16,17);/q;+1/p-1/b13-10+;
InChIKeyPOZCDMUGTATSGT-RSGUCCNWSA-M
XLogP-0.85
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
CID 87993792
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate
CID 59612659

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate?
The IUPAC name of sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate (CID 160844928) is sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate.
What is the SMILES notation for sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate?
The canonical SMILES for sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate is CC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate?
The InChIKey is POZCDMUGTATSGT-RSGUCCNWSA-M. The full InChI is InChI=1S/C15H24O4.Na/c1-12(2)6-4-7-13(3)10-11-19-15(18)9-5-8-14(16)17;/h6,10H,4-5,7-9,11H2,1-3H3,(H,16,17);/q;+1/p-1/b13-10+;.
What are the key properties of sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate?
sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate has a molecular weight of 290.33 g/mol, XLogP of -0.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate is sourced from PubChem (CID 160844928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).