8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid

C14H18O6 — CID 71527239

IUPAC8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid
SMILESCc1cc(O)c(C(=O)CCCCCCC(=O)O)c(=O)o1
InChIInChI=1S/C14H18O6/c1-9-8-11(16)13(14(19)20-9)10(15)6-4-2-3-5-7-12(17)18/h8,16H,2-7H2,1H3,(H,17,18)
InChIKeyVBYFBCFSMJXJCU-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.26
Rot. Bonds8

About 8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid

8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid (PubChem CID 71527239) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid.

Molecular Properties

Compound Name8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid
PubChem CID71527239
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid
SMILESCc1cc(O)c(C(=O)CCCCCCC(=O)O)c(=O)o1
InChIInChI=1S/C14H18O6/c1-9-8-11(16)13(14(19)20-9)10(15)6-4-2-3-5-7-12(17)18/h8,16H,2-7H2,1H3,(H,17,18)
InChIKeyVBYFBCFSMJXJCU-UHFFFAOYSA-N
XLogP2.26
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid?
The IUPAC name of 8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid (CID 71527239) is 8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid.
What is the SMILES notation for 8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid?
The canonical SMILES for 8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid is Cc1cc(O)c(C(=O)CCCCCCC(=O)O)c(=O)o1.
What is the InChIKey of 8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid?
The InChIKey is VBYFBCFSMJXJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-9-8-11(16)13(14(19)20-9)10(15)6-4-2-3-5-7-12(17)18/h8,16H,2-7H2,1H3,(H,17,18).
What are the key properties of 8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid?
8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid has a molecular weight of 282.29 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid is sourced from PubChem (CID 71527239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).