5-[3-hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one

C27H48O4 — CID 70116749

IUPAC5-[3-hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one
SMILESCCCCCCCC(OC1CCCCO1)C(CCCCCC)CCC1=CCCOC1=O
InChIInChI=1S/C27H48O4/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/h16,23,25-26H,3-15,17-22H2,1-2H3
InChIKeyGKYKUIQCQLFFMT-UHFFFAOYSA-N
MW436.68 g/mol
LogP7.50
Rot. Bonds17

About 5-[3-hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one

5-[3-hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one (PubChem CID 70116749) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is 5-[3-hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-[3-hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one
PubChem CID70116749
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Name5-[3-hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one
SMILESCCCCCCCC(OC1CCCCO1)C(CCCCCC)CCC1=CCCOC1=O
InChIInChI=1S/C27H48O4/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/h16,23,25-26H,3-15,17-22H2,1-2H3
InChIKeyGKYKUIQCQLFFMT-UHFFFAOYSA-N
XLogP7.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.50
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 5-[3-hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one?
The IUPAC name of 5-[3-hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one (CID 70116749) is 5-[3-hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-[3-hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one?
The canonical SMILES for 5-[3-hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one is CCCCCCCC(OC1CCCCO1)C(CCCCCC)CCC1=CCCOC1=O.
What is the InChIKey of 5-[3-hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one?
The InChIKey is GKYKUIQCQLFFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O4/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/h16,23,25-26H,3-15,17-22H2,1-2H3.
What are the key properties of 5-[3-hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one?
5-[3-hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one has a molecular weight of 436.68 g/mol, XLogP of 7.50, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-hexyl-4-(oxan-2-yloxy)undecyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 70116749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).