6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid

C14H16O6 — CID 101455883

IUPAC6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OC(C(=O)O)c1ccccc1
InChIInChI=1S/C14H16O6/c15-11(16)8-4-5-9-12(17)20-13(14(18)19)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2,(H,15,16)(H,18,19)
InChIKeyOOFDJDNOPBGJON-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.00
Rot. Bonds8

About 6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid

6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid (PubChem CID 101455883) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid
PubChem CID101455883
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OC(C(=O)O)c1ccccc1
InChIInChI=1S/C14H16O6/c15-11(16)8-4-5-9-12(17)20-13(14(18)19)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2,(H,15,16)(H,18,19)
InChIKeyOOFDJDNOPBGJON-UHFFFAOYSA-N
XLogP2.00
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[9-[carboxy(phenyl)methoxy]-9-oxononanoyl]oxy-2-phenylacetic acid
CID 101455888
6-(2,2-diphenylethoxy)-6-oxohexanoic acid
CID 141096193
(2R)-2-(2-hydroxy-2-phenylacetyl)oxy-2-phenylacetic acid
CID 54256901
(3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate
CID 10871234
(3S)-3-[2-[carboxy(phenyl)methoxy]-2-oxoethyl]-5-methylhexanoic acid
CID 68950458
2-phenyloctadecanedioic acid
CID 23016344
7-[[(2R)-2-methoxy-2-phenylacetyl]amino]heptanoic acid
CID 120687217
6-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
CID 62034774
benzhydryl hexacosanoate
CID 23119643
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012

Frequently Asked Questions

What is the IUPAC name of 6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid (CID 101455883) is 6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid is O=C(O)CCCCC(=O)OC(C(=O)O)c1ccccc1.
What is the InChIKey of 6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid?
The InChIKey is OOFDJDNOPBGJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c15-11(16)8-4-5-9-12(17)20-13(14(18)19)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2,(H,15,16)(H,18,19).
What are the key properties of 6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid?
6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[carboxy(phenyl)methoxy]-6-oxohexanoic acid is sourced from PubChem (CID 101455883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).