6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one

C14H22O3 — CID 139590519

IUPAC6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one
SMILESCCCCCCCc1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C14H22O3/c1-4-5-6-7-8-9-12-10(2)13(15)11(3)14(16)17-12/h15H,4-9H2,1-3H3
InChIKeySYCHRZXDVPWNSO-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.48
Rot. Bonds6

About 6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one

6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one (PubChem CID 139590519) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one.

Molecular Properties

Compound Name6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one
PubChem CID139590519
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one
SMILESCCCCCCCc1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C14H22O3/c1-4-5-6-7-8-9-12-10(2)13(15)11(3)14(16)17-12/h15H,4-9H2,1-3H3
InChIKeySYCHRZXDVPWNSO-UHFFFAOYSA-N
XLogP3.48
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.48
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 6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one?
The IUPAC name of 6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one (CID 139590519) is 6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one.
What is the SMILES notation for 6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one?
The canonical SMILES for 6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one is CCCCCCCc1oc(=O)c(C)c(O)c1C.
What is the InChIKey of 6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one?
The InChIKey is SYCHRZXDVPWNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-5-6-7-8-9-12-10(2)13(15)11(3)14(16)17-12/h15H,4-9H2,1-3H3.
What are the key properties of 6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one?
6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one has a molecular weight of 238.33 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-4-hydroxy-3,5-dimethylpyran-2-one is sourced from PubChem (CID 139590519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).