5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid

C15H24O4 — CID 87993792

IUPAC5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)O
InChIInChI=1S/C15H24O4/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)/b13-10+
InChIKeySINBKMRTZHNALO-JLHYYAGUSA-N
MW268.35 g/mol
LogP3.48
Rot. Bonds9

About 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid

5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid (PubChem CID 87993792) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
PubChem CID87993792
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)O
InChIInChI=1S/C15H24O4/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)/b13-10+
InChIKeySINBKMRTZHNALO-JLHYYAGUSA-N
XLogP3.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
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
sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate
CID 160844928
[(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 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid (CID 87993792) is 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid is CC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)O.
What is the InChIKey of 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid?
The InChIKey is SINBKMRTZHNALO-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H24O4/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)/b13-10+.
What are the key properties of 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid?
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid has a molecular weight of 268.35 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid is sourced from PubChem (CID 87993792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).