2-hydroxy-4-(1-hydroxy-8-methyl-6-oxononyl)-3-methyl-2H-furan-5-one

C15H24O5 — CID 156963696

IUPAC2-hydroxy-4-(1-hydroxy-8-methyl-6-oxononyl)-3-methyl-2H-furan-5-one
SMILESCC1=C(C(O)CCCCC(=O)CC(C)C)C(=O)OC1O
InChIInChI=1S/C15H24O5/c1-9(2)8-11(16)6-4-5-7-12(17)13-10(3)14(18)20-15(13)19/h9,12,14,17-18H,4-8H2,1-3H3
InChIKeyIHGGDNBNTURAAG-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.71
Rot. Bonds8

About 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxononyl)-3-methyl-2H-furan-5-one

2-hydroxy-4-(1-hydroxy-8-methyl-6-oxononyl)-3-methyl-2H-furan-5-one (PubChem CID 156963696) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxononyl)-3-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-4-(1-hydroxy-8-methyl-6-oxononyl)-3-methyl-2H-furan-5-one
PubChem CID156963696
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name2-hydroxy-4-(1-hydroxy-8-methyl-6-oxononyl)-3-methyl-2H-furan-5-one
SMILESCC1=C(C(O)CCCCC(=O)CC(C)C)C(=O)OC1O
InChIInChI=1S/C15H24O5/c1-9(2)8-11(16)6-4-5-7-12(17)13-10(3)14(18)20-15(13)19/h9,12,14,17-18H,4-8H2,1-3H3
InChIKeyIHGGDNBNTURAAG-UHFFFAOYSA-N
XLogP1.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.71
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 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxononyl)-3-methyl-2H-furan-5-one?
The IUPAC name of 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxononyl)-3-methyl-2H-furan-5-one (CID 156963696) is 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxononyl)-3-methyl-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxononyl)-3-methyl-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxononyl)-3-methyl-2H-furan-5-one is CC1=C(C(O)CCCCC(=O)CC(C)C)C(=O)OC1O.
What is the InChIKey of 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxononyl)-3-methyl-2H-furan-5-one?
The InChIKey is IHGGDNBNTURAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-9(2)8-11(16)6-4-5-7-12(17)13-10(3)14(18)20-15(13)19/h9,12,14,17-18H,4-8H2,1-3H3.
What are the key properties of 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxononyl)-3-methyl-2H-furan-5-one?
2-hydroxy-4-(1-hydroxy-8-methyl-6-oxononyl)-3-methyl-2H-furan-5-one has a molecular weight of 284.35 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxononyl)-3-methyl-2H-furan-5-one is sourced from PubChem (CID 156963696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).