9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one

C21H38O3 — CID 58131063

IUPAC9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one
SMILESCCCCCCCC1=COC(O)C(CCCCCCCC(C)=O)C1
InChIInChI=1S/C21H38O3/c1-3-4-5-7-11-14-19-16-20(21(23)24-17-19)15-12-9-6-8-10-13-18(2)22/h17,20-21,23H,3-16H2,1-2H3
InChIKeyKQSGVKPAOIDZSX-UHFFFAOYSA-N
MW338.53 g/mol
LogP5.91
Rot. Bonds14

About 9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one

9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one (PubChem CID 58131063) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is 9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one.

Molecular Properties

Compound Name9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one
PubChem CID58131063
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one
SMILESCCCCCCCC1=COC(O)C(CCCCCCCC(C)=O)C1
InChIInChI=1S/C21H38O3/c1-3-4-5-7-11-14-19-16-20(21(23)24-17-19)15-12-9-6-8-10-13-18(2)22/h17,20-21,23H,3-16H2,1-2H3
InChIKeyKQSGVKPAOIDZSX-UHFFFAOYSA-N
XLogP5.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.91
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 9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one?
The IUPAC name of 9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one (CID 58131063) is 9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one.
What is the SMILES notation for 9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one?
The canonical SMILES for 9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one is CCCCCCCC1=COC(O)C(CCCCCCCC(C)=O)C1.
What is the InChIKey of 9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one?
The InChIKey is KQSGVKPAOIDZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-3-4-5-7-11-14-19-16-20(21(23)24-17-19)15-12-9-6-8-10-13-18(2)22/h17,20-21,23H,3-16H2,1-2H3.
What are the key properties of 9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one?
9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one has a molecular weight of 338.53 g/mol, XLogP of 5.91, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-heptyl-2-hydroxy-3,4-dihydro-2H-pyran-3-yl)nonan-2-one is sourced from PubChem (CID 58131063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).