2-(4-oxopyran-3-yl)oxyhexanoic acid

C11H14O5 — CID 90741690

IUPAC2-(4-oxopyran-3-yl)oxyhexanoic acid
SMILESCCCCC(Oc1coccc1=O)C(=O)O
InChIInChI=1S/C11H14O5/c1-2-3-4-9(11(13)14)16-10-7-15-6-5-8(10)12/h5-7,9H,2-4H2,1H3,(H,13,14)
InChIKeyRUKLKOBDXAUBOC-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.66
Rot. Bonds6

About 2-(4-oxopyran-3-yl)oxyhexanoic acid

2-(4-oxopyran-3-yl)oxyhexanoic acid (PubChem CID 90741690) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-(4-oxopyran-3-yl)oxyhexanoic acid.

Molecular Properties

Compound Name2-(4-oxopyran-3-yl)oxyhexanoic acid
PubChem CID90741690
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name2-(4-oxopyran-3-yl)oxyhexanoic acid
SMILESCCCCC(Oc1coccc1=O)C(=O)O
InChIInChI=1S/C11H14O5/c1-2-3-4-9(11(13)14)16-10-7-15-6-5-8(10)12/h5-7,9H,2-4H2,1H3,(H,13,14)
InChIKeyRUKLKOBDXAUBOC-UHFFFAOYSA-N
XLogP1.66
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid
CID 15369029
(2R)-2-phenoxyhexanoic acid
CID 71401043
2-(2-propoxyphenoxy)hexanoic acid
CID 113373450
(2R)-2-(2,3-dimethoxyphenoxy)hexanoic acid
CID 124564878
(2R)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyhexanoic acid
CID 7178499
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169
2-(2-methoxyphenoxy)decanoic acid
CID 21317194
(2R)-2-(4-propan-2-ylphenoxy)hexanoic acid
CID 124564856
2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid
CID 53241461
2-(2-chloro-4-phenylphenoxy)hexanoic acid
CID 54793131
2-(2-propoxyphenoxy)hexadecanoic acid
CID 175401560
4-(1-carboxydecoxy)benzoic acid
CID 23304106

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxopyran-3-yl)oxyhexanoic acid?
The IUPAC name of 2-(4-oxopyran-3-yl)oxyhexanoic acid (CID 90741690) is 2-(4-oxopyran-3-yl)oxyhexanoic acid.
What is the SMILES notation for 2-(4-oxopyran-3-yl)oxyhexanoic acid?
The canonical SMILES for 2-(4-oxopyran-3-yl)oxyhexanoic acid is CCCCC(Oc1coccc1=O)C(=O)O.
What is the InChIKey of 2-(4-oxopyran-3-yl)oxyhexanoic acid?
The InChIKey is RUKLKOBDXAUBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-2-3-4-9(11(13)14)16-10-7-15-6-5-8(10)12/h5-7,9H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-(4-oxopyran-3-yl)oxyhexanoic acid?
2-(4-oxopyran-3-yl)oxyhexanoic acid has a molecular weight of 226.23 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxopyran-3-yl)oxyhexanoic acid is sourced from PubChem (CID 90741690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).