2-heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one

C18H32O3 — CID 54726681

IUPAC2-heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one
SMILESCCCCCCCC1CC(O)=C(CCCCCC)C(=O)O1
InChIInChI=1S/C18H32O3/c1-3-5-7-9-10-12-15-14-17(19)16(18(20)21-15)13-11-8-6-4-2/h15,19H,3-14H2,1-2H3
InChIKeyPZWUINGHLHNXOM-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.44
Rot. Bonds11

About 2-heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one

2-heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one (PubChem CID 54726681) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one
PubChem CID54726681
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name2-heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one
SMILESCCCCCCCC1CC(O)=C(CCCCCC)C(=O)O1
InChIInChI=1S/C18H32O3/c1-3-5-7-9-10-12-15-14-17(19)16(18(20)21-15)13-11-8-6-4-2/h15,19H,3-14H2,1-2H3
InChIKeyPZWUINGHLHNXOM-UHFFFAOYSA-N
XLogP5.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.44
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-heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one?
The IUPAC name of 2-heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one (CID 54726681) is 2-heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one?
The canonical SMILES for 2-heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one is CCCCCCCC1CC(O)=C(CCCCCC)C(=O)O1.
What is the InChIKey of 2-heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one?
The InChIKey is PZWUINGHLHNXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-3-5-7-9-10-12-15-14-17(19)16(18(20)21-15)13-11-8-6-4-2/h15,19H,3-14H2,1-2H3.
What are the key properties of 2-heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one?
2-heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one has a molecular weight of 296.45 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-5-hexyl-4-hydroxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 54726681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).