7-oxo-7-undecan-3-yloxyheptanoic acid

C18H34O4 — CID 164591298

IUPAC7-oxo-7-undecan-3-yloxyheptanoic acid
SMILESCCCCCCCCC(CC)OC(=O)CCCCCC(=O)O
InChIInChI=1S/C18H34O4/c1-3-5-6-7-8-10-13-16(4-2)22-18(21)15-12-9-11-14-17(19)20/h16H,3-15H2,1-2H3,(H,19,20)
InChIKeyYCPHFKHLAXRMLF-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.09
Rot. Bonds15

About 7-oxo-7-undecan-3-yloxyheptanoic acid

7-oxo-7-undecan-3-yloxyheptanoic acid (PubChem CID 164591298) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 7-oxo-7-undecan-3-yloxyheptanoic acid.

Molecular Properties

Compound Name7-oxo-7-undecan-3-yloxyheptanoic acid
PubChem CID164591298
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name7-oxo-7-undecan-3-yloxyheptanoic acid
SMILESCCCCCCCCC(CC)OC(=O)CCCCCC(=O)O
InChIInChI=1S/C18H34O4/c1-3-5-6-7-8-10-13-16(4-2)22-18(21)15-12-9-11-14-17(19)20/h16H,3-15H2,1-2H3,(H,19,20)
InChIKeyYCPHFKHLAXRMLF-UHFFFAOYSA-N
XLogP5.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
12-heptadecanoyloxytetradecanoic acid
CID 133049066
13-tetradecanoyloxypentadecanoic acid
CID 133048378
15-octadecanoyloxyheptadecanoic acid
CID 133049342
5-icosanoyloxyheptanoic acid
CID 138303172
9-tridecanoyloxytricosanoic acid
CID 138304603
12-tetradecanoyloxyheptadecanoic acid
CID 133048404
10-pentadecanoyloxytetracosanoic acid
CID 133048699
12-icosanoyloxydocosanoic acid
CID 133049999
9-oxo-9-pentadecan-8-yloxynonanoic acid
CID 129232477
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235

Frequently Asked Questions

What is the IUPAC name of 7-oxo-7-undecan-3-yloxyheptanoic acid?
The IUPAC name of 7-oxo-7-undecan-3-yloxyheptanoic acid (CID 164591298) is 7-oxo-7-undecan-3-yloxyheptanoic acid.
What is the SMILES notation for 7-oxo-7-undecan-3-yloxyheptanoic acid?
The canonical SMILES for 7-oxo-7-undecan-3-yloxyheptanoic acid is CCCCCCCCC(CC)OC(=O)CCCCCC(=O)O.
What is the InChIKey of 7-oxo-7-undecan-3-yloxyheptanoic acid?
The InChIKey is YCPHFKHLAXRMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-3-5-6-7-8-10-13-16(4-2)22-18(21)15-12-9-11-14-17(19)20/h16H,3-15H2,1-2H3,(H,19,20).
What are the key properties of 7-oxo-7-undecan-3-yloxyheptanoic acid?
7-oxo-7-undecan-3-yloxyheptanoic acid has a molecular weight of 314.47 g/mol, XLogP of 5.09, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-7-undecan-3-yloxyheptanoic acid is sourced from PubChem (CID 164591298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).