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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-6-oxohexanoic acid
CID 121003459
3-hexanoyl-4-hydroxy-6-methylpyran-2-one
CID 54721834
5-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]-5-oxopentanoic acid
CID 135636308
methyl 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxopropanoate
CID 54697431
6-heptyl-4-hydroxy-3-octanoylpyran-2-one
CID 54678949
4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one
CID 153315827
3-hexanoyl-4-hydroxy-6-pentylpyran-2-one
CID 54707176
7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid
CID 12906129
10-(2-hydroxy-3,4,6-trimethylphenyl)-10-oxodecanoic acid
CID 12906132
4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one
CID 54693244
4-hydroxy-3-pentanoyl-6-pentylpyran-2-one
CID 54736060
4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 136756908

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).