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

C15H24O4 — CID 54307445

IUPAC5-(3,7-dimethylocta-2,6-dienoxy)-5-oxopentanoic acid
SMILESCC(C)=CCCC(C)=CCOC(=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)
InChIKeySINBKMRTZHNALO-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.48
Rot. Bonds9

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

5-(3,7-dimethylocta-2,6-dienoxy)-5-oxopentanoic acid (PubChem CID 54307445) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 5-(3,7-dimethylocta-2,6-dienoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3,7-dimethylocta-2,6-dienoxy)-5-oxopentanoic acid
PubChem CID54307445
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name5-(3,7-dimethylocta-2,6-dienoxy)-5-oxopentanoic acid
SMILESCC(C)=CCCC(C)=CCOC(=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)
InChIKeySINBKMRTZHNALO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 5-(3,7-dimethylocta-2,6-dienoxy)-5-oxopentanoic acid?
The IUPAC name of 5-(3,7-dimethylocta-2,6-dienoxy)-5-oxopentanoic acid (CID 54307445) is 5-(3,7-dimethylocta-2,6-dienoxy)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3,7-dimethylocta-2,6-dienoxy)-5-oxopentanoic acid?
The canonical SMILES for 5-(3,7-dimethylocta-2,6-dienoxy)-5-oxopentanoic acid is CC(C)=CCCC(C)=CCOC(=O)CCCC(=O)O.
What is the InChIKey of 5-(3,7-dimethylocta-2,6-dienoxy)-5-oxopentanoic acid?
The InChIKey is SINBKMRTZHNALO-UHFFFAOYSA-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).
What are the key properties of 5-(3,7-dimethylocta-2,6-dienoxy)-5-oxopentanoic acid?
5-(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-(3,7-dimethylocta-2,6-dienoxy)-5-oxopentanoic acid is sourced from PubChem (CID 54307445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).