4-hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one

C14H24O4 — CID 67653682

IUPAC4-hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one
SMILESCC(C)CCC1CC(O)=C(COC(C)C)C(=O)O1
InChIInChI=1S/C14H24O4/c1-9(2)5-6-11-7-13(15)12(14(16)18-11)8-17-10(3)4/h9-11,15H,5-8H2,1-4H3
InChIKeyQYQBOBVIDLWARB-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.98
Rot. Bonds6

About 4-hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one

4-hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one (PubChem CID 67653682) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one
PubChem CID67653682
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name4-hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one
SMILESCC(C)CCC1CC(O)=C(COC(C)C)C(=O)O1
InChIInChI=1S/C14H24O4/c1-9(2)5-6-11-7-13(15)12(14(16)18-11)8-17-10(3)4/h9-11,15H,5-8H2,1-4H3
InChIKeyQYQBOBVIDLWARB-UHFFFAOYSA-N
XLogP2.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one?
The IUPAC name of 4-hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one (CID 67653682) is 4-hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 4-hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one is CC(C)CCC1CC(O)=C(COC(C)C)C(=O)O1.
What is the InChIKey of 4-hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one?
The InChIKey is QYQBOBVIDLWARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-9(2)5-6-11-7-13(15)12(14(16)18-11)8-17-10(3)4/h9-11,15H,5-8H2,1-4H3.
What are the key properties of 4-hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one?
4-hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one has a molecular weight of 256.34 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methylbutyl)-5-(propan-2-yloxymethyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 67653682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).