6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid

C20H30O6 — CID 71527237

IUPAC6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid
SMILESCCCCCCCCC(=O)c1c(O)cc(CCCCCC(=O)O)oc1=O
InChIInChI=1S/C20H30O6/c1-2-3-4-5-6-9-12-16(21)19-17(22)14-15(26-20(19)25)11-8-7-10-13-18(23)24/h14,22H,2-13H2,1H3,(H,23,24)
InChIKeyWJNSNBCPXVRVTJ-UHFFFAOYSA-N
MW366.45 g/mol
LogP4.47
Rot. Bonds14

About 6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid

6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid (PubChem CID 71527237) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is 6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid
PubChem CID71527237
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid
SMILESCCCCCCCCC(=O)c1c(O)cc(CCCCCC(=O)O)oc1=O
InChIInChI=1S/C20H30O6/c1-2-3-4-5-6-9-12-16(21)19-17(22)14-15(26-20(19)25)11-8-7-10-13-18(23)24/h14,22H,2-13H2,1H3,(H,23,24)
InChIKeyWJNSNBCPXVRVTJ-UHFFFAOYSA-N
XLogP4.47
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.47
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 6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid?
The IUPAC name of 6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid (CID 71527237) is 6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid.
What is the SMILES notation for 6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid?
The canonical SMILES for 6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid is CCCCCCCCC(=O)c1c(O)cc(CCCCCC(=O)O)oc1=O.
What is the InChIKey of 6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid?
The InChIKey is WJNSNBCPXVRVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-2-3-4-5-6-9-12-16(21)19-17(22)14-15(26-20(19)25)11-8-7-10-13-18(23)24/h14,22H,2-13H2,1H3,(H,23,24).
What are the key properties of 6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid?
6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid has a molecular weight of 366.45 g/mol, XLogP of 4.47, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-5-nonanoyl-6-oxopyran-2-yl)hexanoic acid is sourced from PubChem (CID 71527237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).