5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid

C13H22O4 — CID 86071401

IUPAC5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid
SMILESCC(C)=CCCC(C)OC(=O)CCCC(=O)O
InChIInChI=1S/C13H22O4/c1-10(2)6-4-7-11(3)17-13(16)9-5-8-12(14)15/h6,11H,4-5,7-9H2,1-3H3,(H,14,15)
InChIKeyAGOLOFNDTGBEJF-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.92
Rot. Bonds8

About 5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid

5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid (PubChem CID 86071401) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid
PubChem CID86071401
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid
SMILESCC(C)=CCCC(C)OC(=O)CCCC(=O)O
InChIInChI=1S/C13H22O4/c1-10(2)6-4-7-11(3)17-13(16)9-5-8-12(14)15/h6,11H,4-5,7-9H2,1-3H3,(H,14,15)
InChIKeyAGOLOFNDTGBEJF-UHFFFAOYSA-N
XLogP2.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.92
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

6-methylhept-5-en-2-yl propanoate
CID 3020294
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate
CID 147657176
[(5E)-6,10-dimethylundeca-5,9-dien-2-yl] propanoate
CID 6391709
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 3-methylbutanoate
CID 146825846
5-pentadecanoyloxyhexanoic acid
CID 138134299
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
5-[(Z)-henicos-11-enoyl]oxyhexanoic acid
CID 138191068
5-[(Z)-octadec-9-enoyl]oxyhexanoic acid
CID 138269442
21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134752125

Frequently Asked Questions

What is the IUPAC name of 5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid?
The IUPAC name of 5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid (CID 86071401) is 5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid.
What is the SMILES notation for 5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid?
The canonical SMILES for 5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid is CC(C)=CCCC(C)OC(=O)CCCC(=O)O.
What is the InChIKey of 5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid?
The InChIKey is AGOLOFNDTGBEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-10(2)6-4-7-11(3)17-13(16)9-5-8-12(14)15/h6,11H,4-5,7-9H2,1-3H3,(H,14,15).
What are the key properties of 5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid?
5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid is sourced from PubChem (CID 86071401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).