3-hexyl-4-methoxy-6-undecylpyran-2-one

C23H40O3 — CID 18997489

IUPAC3-hexyl-4-methoxy-6-undecylpyran-2-one
SMILESCCCCCCCCCCCc1cc(OC)c(CCCCCC)c(=O)o1
InChIInChI=1S/C23H40O3/c1-4-6-8-10-11-12-13-14-15-17-20-19-22(25-3)21(23(24)26-20)18-16-9-7-5-2/h19H,4-18H2,1-3H3
InChIKeyNDNIHFFCEZUEMN-UHFFFAOYSA-N
MW364.57 g/mol
LogP6.84
Rot. Bonds16

About 3-hexyl-4-methoxy-6-undecylpyran-2-one

3-hexyl-4-methoxy-6-undecylpyran-2-one (PubChem CID 18997489) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is 3-hexyl-4-methoxy-6-undecylpyran-2-one.

Molecular Properties

Compound Name3-hexyl-4-methoxy-6-undecylpyran-2-one
PubChem CID18997489
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name3-hexyl-4-methoxy-6-undecylpyran-2-one
SMILESCCCCCCCCCCCc1cc(OC)c(CCCCCC)c(=O)o1
InChIInChI=1S/C23H40O3/c1-4-6-8-10-11-12-13-14-15-17-20-19-22(25-3)21(23(24)26-20)18-16-9-7-5-2/h19H,4-18H2,1-3H3
InChIKeyNDNIHFFCEZUEMN-UHFFFAOYSA-N
XLogP6.84
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 56.84
H-Bond Donors ≤ 50
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 3-hexyl-4-methoxy-6-undecylpyran-2-one?
The IUPAC name of 3-hexyl-4-methoxy-6-undecylpyran-2-one (CID 18997489) is 3-hexyl-4-methoxy-6-undecylpyran-2-one.
What is the SMILES notation for 3-hexyl-4-methoxy-6-undecylpyran-2-one?
The canonical SMILES for 3-hexyl-4-methoxy-6-undecylpyran-2-one is CCCCCCCCCCCc1cc(OC)c(CCCCCC)c(=O)o1.
What is the InChIKey of 3-hexyl-4-methoxy-6-undecylpyran-2-one?
The InChIKey is NDNIHFFCEZUEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3/c1-4-6-8-10-11-12-13-14-15-17-20-19-22(25-3)21(23(24)26-20)18-16-9-7-5-2/h19H,4-18H2,1-3H3.
What are the key properties of 3-hexyl-4-methoxy-6-undecylpyran-2-one?
3-hexyl-4-methoxy-6-undecylpyran-2-one has a molecular weight of 364.57 g/mol, XLogP of 6.84, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-methoxy-6-undecylpyran-2-one is sourced from PubChem (CID 18997489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).