6-heptyl-4-methoxy-3-nonanoylpyran-2-one

C22H36O4 — CID 54197888

IUPAC6-heptyl-4-methoxy-3-nonanoylpyran-2-one
SMILESCCCCCCCCC(=O)c1c(OC)cc(CCCCCCC)oc1=O
InChIInChI=1S/C22H36O4/c1-4-6-8-10-12-14-16-19(23)21-20(25-3)17-18(26-22(21)24)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3
InChIKeyPNDPXKXVLNXZDO-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.09
Rot. Bonds15

About 6-heptyl-4-methoxy-3-nonanoylpyran-2-one

6-heptyl-4-methoxy-3-nonanoylpyran-2-one (PubChem CID 54197888) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 6-heptyl-4-methoxy-3-nonanoylpyran-2-one.

Molecular Properties

Compound Name6-heptyl-4-methoxy-3-nonanoylpyran-2-one
PubChem CID54197888
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name6-heptyl-4-methoxy-3-nonanoylpyran-2-one
SMILESCCCCCCCCC(=O)c1c(OC)cc(CCCCCCC)oc1=O
InChIInChI=1S/C22H36O4/c1-4-6-8-10-12-14-16-19(23)21-20(25-3)17-18(26-22(21)24)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3
InChIKeyPNDPXKXVLNXZDO-UHFFFAOYSA-N
XLogP6.09
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-3-nonanoylpyran-2-one?
The IUPAC name of 6-heptyl-4-methoxy-3-nonanoylpyran-2-one (CID 54197888) is 6-heptyl-4-methoxy-3-nonanoylpyran-2-one.
What is the SMILES notation for 6-heptyl-4-methoxy-3-nonanoylpyran-2-one?
The canonical SMILES for 6-heptyl-4-methoxy-3-nonanoylpyran-2-one is CCCCCCCCC(=O)c1c(OC)cc(CCCCCCC)oc1=O.
What is the InChIKey of 6-heptyl-4-methoxy-3-nonanoylpyran-2-one?
The InChIKey is PNDPXKXVLNXZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-4-6-8-10-12-14-16-19(23)21-20(25-3)17-18(26-22(21)24)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3.
What are the key properties of 6-heptyl-4-methoxy-3-nonanoylpyran-2-one?
6-heptyl-4-methoxy-3-nonanoylpyran-2-one has a molecular weight of 364.53 g/mol, XLogP of 6.09, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-4-methoxy-3-nonanoylpyran-2-one is sourced from PubChem (CID 54197888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).