5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one

C11H18O3 — CID 54708853

IUPAC5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one
SMILESCCC(C)C1=C(O)CC(C)(C)OC1=O
InChIInChI=1S/C11H18O3/c1-5-7(2)9-8(12)6-11(3,4)14-10(9)13/h7,12H,5-6H2,1-4H3
InChIKeyAKOLDRWVUJNTPU-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.57
Rot. Bonds2

About 5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one

5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one (PubChem CID 54708853) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one
PubChem CID54708853
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one
SMILESCCC(C)C1=C(O)CC(C)(C)OC1=O
InChIInChI=1S/C11H18O3/c1-5-7(2)9-8(12)6-11(3,4)14-10(9)13/h7,12H,5-6H2,1-4H3
InChIKeyAKOLDRWVUJNTPU-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one
CID 101410605
(3Z,4R)-3-(1-hydroxyethylidene)-4-methyloxan-2-one
CID 134862945
4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione
CID 54704478
4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one
CID 54711614
2,3-Diethyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one
CID 59928527
2-Ethyl-4-hydroxy-3,5-dimethyl-2,3-dihydropyran-6-one
CID 85884448
Diethyl 3-ethyl-2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate
CID 140109993
(Z)-3-(2-methylpentan-2-yloxycarbonyl)-2-propan-2-ylhex-2-enoic acid
CID 141264058
5-Ethyl-4-hydroxy-2-propan-2-yl-2,3-dihydropyran-6-one
CID 69734618
5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one
CID 101011996
(2R,3S)-2-ethyl-4-hydroxy-3,5-dimethyl-2,3-dihydropyran-6-one
CID 101760299
(2S,3R)-2-ethyl-4-hydroxy-3,5-dimethyl-2,3-dihydropyran-6-one
CID 101760300

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one?
The IUPAC name of 5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one (CID 54708853) is 5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one.
What is the SMILES notation for 5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one?
The canonical SMILES for 5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one is CCC(C)C1=C(O)CC(C)(C)OC1=O.
What is the InChIKey of 5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one?
The InChIKey is AKOLDRWVUJNTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-7(2)9-8(12)6-11(3,4)14-10(9)13/h7,12H,5-6H2,1-4H3.
What are the key properties of 5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one?
5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one has a molecular weight of 198.26 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one is sourced from PubChem (CID 54708853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).