2-(5-hydroxy-6-methylheptyl)-2,3-dihydropyran-6-one

C13H22O3 — CID 154631907

IUPAC2-(5-hydroxy-6-methylheptyl)-2,3-dihydropyran-6-one
SMILESCC(C)C(O)CCCCC1CC=CC(=O)O1
InChIInChI=1S/C13H22O3/c1-10(2)12(14)8-4-3-6-11-7-5-9-13(15)16-11/h5,9-12,14H,3-4,6-8H2,1-2H3
InChIKeyATFOYMGEGCJBKJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.44
Rot. Bonds6

About 2-(5-hydroxy-6-methylheptyl)-2,3-dihydropyran-6-one

2-(5-hydroxy-6-methylheptyl)-2,3-dihydropyran-6-one (PubChem CID 154631907) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(5-hydroxy-6-methylheptyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-(5-hydroxy-6-methylheptyl)-2,3-dihydropyran-6-one
PubChem CID154631907
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-(5-hydroxy-6-methylheptyl)-2,3-dihydropyran-6-one
SMILESCC(C)C(O)CCCCC1CC=CC(=O)O1
InChIInChI=1S/C13H22O3/c1-10(2)12(14)8-4-3-6-11-7-5-9-13(15)16-11/h5,9-12,14H,3-4,6-8H2,1-2H3
InChIKeyATFOYMGEGCJBKJ-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-6-methylheptyl)-2,3-dihydropyran-6-one?
The IUPAC name of 2-(5-hydroxy-6-methylheptyl)-2,3-dihydropyran-6-one (CID 154631907) is 2-(5-hydroxy-6-methylheptyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-(5-hydroxy-6-methylheptyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 2-(5-hydroxy-6-methylheptyl)-2,3-dihydropyran-6-one is CC(C)C(O)CCCCC1CC=CC(=O)O1.
What is the InChIKey of 2-(5-hydroxy-6-methylheptyl)-2,3-dihydropyran-6-one?
The InChIKey is ATFOYMGEGCJBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(2)12(14)8-4-3-6-11-7-5-9-13(15)16-11/h5,9-12,14H,3-4,6-8H2,1-2H3.
What are the key properties of 2-(5-hydroxy-6-methylheptyl)-2,3-dihydropyran-6-one?
2-(5-hydroxy-6-methylheptyl)-2,3-dihydropyran-6-one has a molecular weight of 226.32 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-6-methylheptyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 154631907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).