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

C16H26O4 — CID 102459817

IUPAC4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one
SMILESCCC(C)CC(=O)CCCCC(O)C1=C(C)COC1=O
InChIInChI=1S/C16H26O4/c1-4-11(2)9-13(17)7-5-6-8-14(18)15-12(3)10-20-16(15)19/h11,14,18H,4-10H2,1-3H3
InChIKeyDAVHSFNFHUNGPA-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.79
Rot. Bonds9

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

4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one (PubChem CID 102459817) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one
PubChem CID102459817
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one
SMILESCCC(C)CC(=O)CCCCC(O)C1=C(C)COC1=O
InChIInChI=1S/C16H26O4/c1-4-11(2)9-13(17)7-5-6-8-14(18)15-12(3)10-20-16(15)19/h11,14,18H,4-10H2,1-3H3
InChIKeyDAVHSFNFHUNGPA-UHFFFAOYSA-N
XLogP2.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-Methyl-5-oxo-2-tridecyl-2,5-dihydrofuran-3-carboxylic acid
CID 89841
Hymeglusin
CID 6440895
Eupatoriopicrin
CID 5281461
[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 102364361
[(3aR,4S,9S,10Z,11aS)-9-hydroxy-10-methyl-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137640128
(1''R*,5''R*)-6-(5-Heptyl-2-Iodo-4-oxocyclopent-2-enyloxy)hexanoic Acid
CID 15984029
6-((1S,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046722
[(3aR,4R,6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 44582750
Deacetyleupaserrin
CID 44582751
(R)-2-Tridecyl-2,5-dihydro-4-methyl-5-oxo-3-furoic acid
CID 21116528
[(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 44582777
Eunicea sesquiterpenoid 7
CID 11703004

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one?
The IUPAC name of 4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one (CID 102459817) is 4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one.
What is the SMILES notation for 4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one?
The canonical SMILES for 4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one is CCC(C)CC(=O)CCCCC(O)C1=C(C)COC1=O.
What is the InChIKey of 4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one?
The InChIKey is DAVHSFNFHUNGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-11(2)9-13(17)7-5-6-8-14(18)15-12(3)10-20-16(15)19/h11,14,18H,4-10H2,1-3H3.
What are the key properties of 4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one?
4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one has a molecular weight of 282.38 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one is sourced from PubChem (CID 102459817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).