3-[3-hexyl-4-(oxan-2-yloxy)undecyl]pyran-2-one

C27H46O4 — CID 70116747

IUPAC3-[3-hexyl-4-(oxan-2-yloxy)undecyl]pyran-2-one
SMILESCCCCCCCC(OC1CCCCO1)C(CCCCCC)CCc1cccoc1=O
InChIInChI=1S/C27H46O4/c1-3-5-7-9-11-17-25(31-26-18-12-13-21-29-26)23(15-10-8-6-4-2)19-20-24-16-14-22-30-27(24)28/h14,16,22-23,25-26H,3-13,15,17-21H2,1-2H3
InChIKeyCTMWGVLRFRIYMP-UHFFFAOYSA-N
MW434.66 g/mol
LogP7.43
Rot. Bonds17

About 3-[3-hexyl-4-(oxan-2-yloxy)undecyl]pyran-2-one

3-[3-hexyl-4-(oxan-2-yloxy)undecyl]pyran-2-one (PubChem CID 70116747) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is 3-[3-hexyl-4-(oxan-2-yloxy)undecyl]pyran-2-one.

Molecular Properties

Compound Name3-[3-hexyl-4-(oxan-2-yloxy)undecyl]pyran-2-one
PubChem CID70116747
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name3-[3-hexyl-4-(oxan-2-yloxy)undecyl]pyran-2-one
SMILESCCCCCCCC(OC1CCCCO1)C(CCCCCC)CCc1cccoc1=O
InChIInChI=1S/C27H46O4/c1-3-5-7-9-11-17-25(31-26-18-12-13-21-29-26)23(15-10-8-6-4-2)19-20-24-16-14-22-30-27(24)28/h14,16,22-23,25-26H,3-13,15,17-21H2,1-2H3
InChIKeyCTMWGVLRFRIYMP-UHFFFAOYSA-N
XLogP7.43
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 57.43
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 3-[3-hexyl-4-(oxan-2-yloxy)undecyl]pyran-2-one?
The IUPAC name of 3-[3-hexyl-4-(oxan-2-yloxy)undecyl]pyran-2-one (CID 70116747) is 3-[3-hexyl-4-(oxan-2-yloxy)undecyl]pyran-2-one.
What is the SMILES notation for 3-[3-hexyl-4-(oxan-2-yloxy)undecyl]pyran-2-one?
The canonical SMILES for 3-[3-hexyl-4-(oxan-2-yloxy)undecyl]pyran-2-one is CCCCCCCC(OC1CCCCO1)C(CCCCCC)CCc1cccoc1=O.
What is the InChIKey of 3-[3-hexyl-4-(oxan-2-yloxy)undecyl]pyran-2-one?
The InChIKey is CTMWGVLRFRIYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O4/c1-3-5-7-9-11-17-25(31-26-18-12-13-21-29-26)23(15-10-8-6-4-2)19-20-24-16-14-22-30-27(24)28/h14,16,22-23,25-26H,3-13,15,17-21H2,1-2H3.
What are the key properties of 3-[3-hexyl-4-(oxan-2-yloxy)undecyl]pyran-2-one?
3-[3-hexyl-4-(oxan-2-yloxy)undecyl]pyran-2-one has a molecular weight of 434.66 g/mol, XLogP of 7.43, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hexyl-4-(oxan-2-yloxy)undecyl]pyran-2-one is sourced from PubChem (CID 70116747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).