3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one

C27H50O4 — CID 22463410

IUPAC3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one
SMILESCCCCCCCCCCCC1CC(OC2CCCCO2)C(CCCCCC)C(=O)O1
InChIInChI=1S/C27H50O4/c1-3-5-7-9-10-11-12-13-14-18-23-22-25(31-26-20-16-17-21-29-26)24(27(28)30-23)19-15-8-6-4-2/h23-26H,3-22H2,1-2H3
InChIKeyCXKTUNCOSMLMDG-UHFFFAOYSA-N
MW438.69 g/mol
LogP7.72
Rot. Bonds17

About 3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one

3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one (PubChem CID 22463410) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one.

Molecular Properties

Compound Name3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one
PubChem CID22463410
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one
SMILESCCCCCCCCCCCC1CC(OC2CCCCO2)C(CCCCCC)C(=O)O1
InChIInChI=1S/C27H50O4/c1-3-5-7-9-10-11-12-13-14-18-23-22-25(31-26-20-16-17-21-29-26)24(27(28)30-23)19-15-8-6-4-2/h23-26H,3-22H2,1-2H3
InChIKeyCXKTUNCOSMLMDG-UHFFFAOYSA-N
XLogP7.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.72
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-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one?
The IUPAC name of 3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one (CID 22463410) is 3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one.
What is the SMILES notation for 3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one?
The canonical SMILES for 3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one is CCCCCCCCCCCC1CC(OC2CCCCO2)C(CCCCCC)C(=O)O1.
What is the InChIKey of 3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one?
The InChIKey is CXKTUNCOSMLMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-3-5-7-9-10-11-12-13-14-18-23-22-25(31-26-20-16-17-21-29-26)24(27(28)30-23)19-15-8-6-4-2/h23-26H,3-22H2,1-2H3.
What are the key properties of 3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one?
3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one has a molecular weight of 438.69 g/mol, XLogP of 7.72, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one is sourced from PubChem (CID 22463410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).