4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one

C12H20O3 — CID 122403122

IUPAC4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one
SMILESCC1=C(O)CC(CCCC(C)C)OC1=O
InChIInChI=1S/C12H20O3/c1-8(2)5-4-6-10-7-11(13)9(3)12(14)15-10/h8,10,13H,4-7H2,1-3H3
InChIKeyADZBOAAUWYXFIU-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.96
Rot. Bonds4

About 4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one

4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one (PubChem CID 122403122) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one
PubChem CID122403122
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one
SMILESCC1=C(O)CC(CCCC(C)C)OC1=O
InChIInChI=1S/C12H20O3/c1-8(2)5-4-6-10-7-11(13)9(3)12(14)15-10/h8,10,13H,4-7H2,1-3H3
InChIKeyADZBOAAUWYXFIU-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pseudopyronine A
CID 54715089
Alkyldihydropyrone B
CID 139583366
Alkyldihydropyrone C
CID 139586187
Alkyldihydropyrone D
CID 139587919
Alkyldihydropyrone A
CID 156580407
(2S)-5-hexyl-4-hydroxy-2-pentyl-2,3-dihydropyran-6-one
CID 163062327
5-Hexyl-4-hydroxy-2,3-dihydropyran-6-one
CID 54688366
5-Ethyl-2-hexadecyl-4-hydroxy-2,3-dihydropyran-6-one
CID 54711618
4-Hydroxy-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2-one
CID 54718187
2,3-Diethyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one
CID 59928527
4-Hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one
CID 67653682
(2R)-5-ethyl-2-heptadecyl-4-hydroxy-2,3-dihydropyran-6-one
CID 67689501

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one?
The IUPAC name of 4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one (CID 122403122) is 4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one is CC1=C(O)CC(CCCC(C)C)OC1=O.
What is the InChIKey of 4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one?
The InChIKey is ADZBOAAUWYXFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)5-4-6-10-7-11(13)9(3)12(14)15-10/h8,10,13H,4-7H2,1-3H3.
What are the key properties of 4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one?
4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one has a molecular weight of 212.29 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 122403122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).