2-(2,3-dimethylpentyl)-3-hydroxypyran-4-one

C12H18O3 — CID 134117180

IUPAC2-(2,3-dimethylpentyl)-3-hydroxypyran-4-one
SMILESCCC(C)C(C)Cc1occc(=O)c1O
InChIInChI=1S/C12H18O3/c1-4-8(2)9(3)7-11-12(14)10(13)5-6-15-11/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyWVAHBOLFMJDVRY-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.57
Rot. Bonds4

About 2-(2,3-dimethylpentyl)-3-hydroxypyran-4-one

2-(2,3-dimethylpentyl)-3-hydroxypyran-4-one (PubChem CID 134117180) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(2,3-dimethylpentyl)-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(2,3-dimethylpentyl)-3-hydroxypyran-4-one
PubChem CID134117180
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(2,3-dimethylpentyl)-3-hydroxypyran-4-one
SMILESCCC(C)C(C)Cc1occc(=O)c1O
InChIInChI=1S/C12H18O3/c1-4-8(2)9(3)7-11-12(14)10(13)5-6-15-11/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyWVAHBOLFMJDVRY-UHFFFAOYSA-N
XLogP2.57
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4H-Pyran-4-one, 3-hydroxy-2-isobutyl-
CID 156380
3-Hydroxy-2-pentylpyran-4-one
CID 14753417
4-Hydroxy-1-methoxyspiro[5.5]undeca-1,4,8-trien-3-one
CID 24974422
3-Hydroxy-2-(3-methylbutyl)pyran-4-one
CID 14753416
2-Hexyl-3-hydroxypyran-4-one
CID 20237623
2-Cyclohexyl-3-hydroxypyran-4-one
CID 20237655
3-Hydroxy-2-octan-3-ylpyran-4-one
CID 54281538
2-(2,2-Dimethylpentyl)-5-hydroxypyran-4-one
CID 141053041
2-(3,5-Dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione
CID 142700997
2-Hydroxy-3-(3-methylhexan-2-yloxy)cyclohexa-2,5-diene-1,4-dione
CID 142700998
2-(Cyclobutylmethyl)-3-hydroxypyran-4-one
CID 84657294
2-(Cyclohexylmethyl)-3-hydroxypyran-4-one
CID 134090353

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylpentyl)-3-hydroxypyran-4-one?
The IUPAC name of 2-(2,3-dimethylpentyl)-3-hydroxypyran-4-one (CID 134117180) is 2-(2,3-dimethylpentyl)-3-hydroxypyran-4-one.
What is the SMILES notation for 2-(2,3-dimethylpentyl)-3-hydroxypyran-4-one?
The canonical SMILES for 2-(2,3-dimethylpentyl)-3-hydroxypyran-4-one is CCC(C)C(C)Cc1occc(=O)c1O.
What is the InChIKey of 2-(2,3-dimethylpentyl)-3-hydroxypyran-4-one?
The InChIKey is WVAHBOLFMJDVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-8(2)9(3)7-11-12(14)10(13)5-6-15-11/h5-6,8-9,14H,4,7H2,1-3H3.
What are the key properties of 2-(2,3-dimethylpentyl)-3-hydroxypyran-4-one?
2-(2,3-dimethylpentyl)-3-hydroxypyran-4-one has a molecular weight of 210.27 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylpentyl)-3-hydroxypyran-4-one is sourced from PubChem (CID 134117180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).