3,5-dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one

C16H24O4 — CID 54694053

IUPAC3,5-dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one
SMILESCCCCc1c(CC(C)=O)oc(=O)c(CCCC)c1O
InChIInChI=1S/C16H24O4/c1-4-6-8-12-14(10-11(3)17)20-16(19)13(15(12)18)9-7-5-2/h18H,4-10H2,1-3H3
InChIKeyBKCDHNYZSGEUHQ-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.16
Rot. Bonds8

About 3,5-dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one

3,5-dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one (PubChem CID 54694053) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3,5-dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one.

Molecular Properties

Compound Name3,5-dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one
PubChem CID54694053
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3,5-dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one
SMILESCCCCc1c(CC(C)=O)oc(=O)c(CCCC)c1O
InChIInChI=1S/C16H24O4/c1-4-6-8-12-14(10-11(3)17)20-16(19)13(15(12)18)9-7-5-2/h18H,4-10H2,1-3H3
InChIKeyBKCDHNYZSGEUHQ-UHFFFAOYSA-N
XLogP3.16
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Elasnin
CID 54685126
4-Hydroxy-3-nonanoyl-6-octyl-pyran-2-one
CID 54737457
4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one
CID 54684273
3-Decanoyl-4-hydroxy-6-nonyl-pyran-2-one
CID 54736658
6-Heptyl-4-hydroxy-3-octanoyl-pyran-2-one
CID 54678949
3-Hexanoyl-4-hydroxy-6-pentylpyran-2-one
CID 54707176
3-Butyryl-4-hydroxy-6-propyl-2H-pyran-2-one
CID 54715325
Micropyrone
CID 54682570
2H-Pyran-2-one, 4-hydroxy-6-methyl-3-(1-oxohexyl)-
CID 54721834
4-Hydroxy-6-(2-oxoheptyl)pyran-2-one
CID 54686805
3-Dodecanoyl-4-hydroxy-6-methyl-pyran-2-one
CID 54695445
3-Dodecanoyl-4-hydroxy-6-undecylpyran-2-one
CID 54738266

Frequently Asked Questions

What is the IUPAC name of 3,5-dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one?
The IUPAC name of 3,5-dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one (CID 54694053) is 3,5-dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one.
What is the SMILES notation for 3,5-dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one?
The canonical SMILES for 3,5-dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one is CCCCc1c(CC(C)=O)oc(=O)c(CCCC)c1O.
What is the InChIKey of 3,5-dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one?
The InChIKey is BKCDHNYZSGEUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-6-8-12-14(10-11(3)17)20-16(19)13(15(12)18)9-7-5-2/h18H,4-10H2,1-3H3.
What are the key properties of 3,5-dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one?
3,5-dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one has a molecular weight of 280.36 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one is sourced from PubChem (CID 54694053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).