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

C16H26O5 — CID 163108423

IUPAC2-hydroxy-4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one
SMILESCCC(C)CC(=O)CCCCC(O)C1=C(C)C(O)OC1=O
InChIInChI=1S/C16H26O5/c1-4-10(2)9-12(17)7-5-6-8-13(18)14-11(3)15(19)21-16(14)20/h10,13,15,18-19H,4-9H2,1-3H3
InChIKeyDVWRMCXUGNGXJU-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.10
Rot. Bonds9

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

2-hydroxy-4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one (PubChem CID 163108423) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one
PubChem CID163108423
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name2-hydroxy-4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one
SMILESCCC(C)CC(=O)CCCCC(O)C1=C(C)C(O)OC1=O
InChIInChI=1S/C16H26O5/c1-4-10(2)9-12(17)7-5-6-8-13(18)14-11(3)15(19)21-16(14)20/h10,13,15,18-19H,4-9H2,1-3H3
InChIKeyDVWRMCXUGNGXJU-UHFFFAOYSA-N
XLogP2.10
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.10
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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Related Compounds

5-Hydroxy-3-(1-hydroxy-2-methylbutyl)-4-methyl-2(5H)-furanone
CID 10013024
(2R)-4-[(4S)-1-[(5R)-2,4-dihydroxy-5-methyl-2,5-dihydrofuran-3-yl]-4-hydroxyhexyl]-3-hydroxy-2-methyl-2H-furan-5-one
CID 155529857
(6E,10S,11aR)-3-(hydroxymethyl)-6,10-dimethyl-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-2,9-dione
CID 23757251
Isomuronic acid
CID 138756210
Dihydroepiheveadride
CID 10065465
2-hydroxy-4-[(1R)-1-hydroxy-8-methyl-6-oxodecyl]-3-methyl-2H-furan-5-one
CID 132570971
(2R,3S)-2-octyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
CID 44582373
(2R,3S)-2-nonyl-5-oxo-4-propan-2-ylideneoxolane-3-carboxylic acid
CID 44582374
trans-4-Isopropylidene-2-decyl-5-oxo-tetrahydro-furan-3-carboxylic acid
CID 44582396
(6E,10R,11aR)-3-(hydroxymethyl)-6,10-dimethyl-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-2,9-dione
CID 14543463
(3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione
CID 44517933
3-hydroxy-2-(hydroxymethyl)-4-(14-methylhexadecanoyl)-2H-furan-5-one
CID 54719892

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one?
The IUPAC name of 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one (CID 163108423) is 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one is CCC(C)CC(=O)CCCCC(O)C1=C(C)C(O)OC1=O.
What is the InChIKey of 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one?
The InChIKey is DVWRMCXUGNGXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-10(2)9-12(17)7-5-6-8-13(18)14-11(3)15(19)21-16(14)20/h10,13,15,18-19H,4-9H2,1-3H3.
What are the key properties of 2-hydroxy-4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one?
2-hydroxy-4-(1-hydroxy-8-methyl-6-oxodecyl)-3-methyl-2H-furan-5-one has a molecular weight of 298.38 g/mol, XLogP of 2.10, 9 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-oxodecyl)-3-methyl-2H-furan-5-one is sourced from PubChem (CID 163108423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).