6-(5-hydroxypentyl)-4-methoxy-5-methylpyran-2-one

C12H18O4 — CID 170990720

IUPAC6-(5-hydroxypentyl)-4-methoxy-5-methylpyran-2-one
SMILESCOc1cc(=O)oc(CCCCCO)c1C
InChIInChI=1S/C12H18O4/c1-9-10(6-4-3-5-7-13)16-12(14)8-11(9)15-2/h8,13H,3-7H2,1-2H3
InChIKeyQWHZWWQUIDBMHU-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.66
Rot. Bonds6

About 6-(5-hydroxypentyl)-4-methoxy-5-methylpyran-2-one

6-(5-hydroxypentyl)-4-methoxy-5-methylpyran-2-one (PubChem CID 170990720) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 6-(5-hydroxypentyl)-4-methoxy-5-methylpyran-2-one.

Molecular Properties

Compound Name6-(5-hydroxypentyl)-4-methoxy-5-methylpyran-2-one
PubChem CID170990720
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name6-(5-hydroxypentyl)-4-methoxy-5-methylpyran-2-one
SMILESCOc1cc(=O)oc(CCCCCO)c1C
InChIInChI=1S/C12H18O4/c1-9-10(6-4-3-5-7-13)16-12(14)8-11(9)15-2/h8,13H,3-7H2,1-2H3
InChIKeyQWHZWWQUIDBMHU-UHFFFAOYSA-N
XLogP1.66
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.66
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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Related Compounds

Phomopsinone A
CID 101578423
Phomopsinone B
CID 57387252
Pyrenocine B
CID 155735
2H-Pyran-2-one, 5-(hydroxymethyl)-4-methoxy-6-propyl-
CID 10352700
2H-Pyran-2-one, 4-methyl-6-pentyl-
CID 11401122
6-hydroxy-7-epi-phomopsinone A
CID 134150054
6-(5-Hydroxypentyl)pyran-2-one
CID 15789297
Pyrenocine L
CID 76309266
Pyrenocine M
CID 76331085
6-[(1R)-1-Hydroxypentyl]-4-methoxy-2H-pyran-2-one
CID 23872095
Delitpyrone A
CID 38357485
(S)-6-(2,9-dihydroxynonyl)-4-hydroxy-3-methyl-2H-pyran-2-one
CID 76328395

Frequently Asked Questions

What is the IUPAC name of 6-(5-hydroxypentyl)-4-methoxy-5-methylpyran-2-one?
The IUPAC name of 6-(5-hydroxypentyl)-4-methoxy-5-methylpyran-2-one (CID 170990720) is 6-(5-hydroxypentyl)-4-methoxy-5-methylpyran-2-one.
What is the SMILES notation for 6-(5-hydroxypentyl)-4-methoxy-5-methylpyran-2-one?
The canonical SMILES for 6-(5-hydroxypentyl)-4-methoxy-5-methylpyran-2-one is COc1cc(=O)oc(CCCCCO)c1C.
What is the InChIKey of 6-(5-hydroxypentyl)-4-methoxy-5-methylpyran-2-one?
The InChIKey is QWHZWWQUIDBMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-9-10(6-4-3-5-7-13)16-12(14)8-11(9)15-2/h8,13H,3-7H2,1-2H3.
What are the key properties of 6-(5-hydroxypentyl)-4-methoxy-5-methylpyran-2-one?
6-(5-hydroxypentyl)-4-methoxy-5-methylpyran-2-one has a molecular weight of 226.27 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-hydroxypentyl)-4-methoxy-5-methylpyran-2-one is sourced from PubChem (CID 170990720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).