3-hexyl-4-[(1Z,3Z)-2-(oxan-2-yloxy)trideca-1,3-dienyl]oxetan-2-one

C27H46O4 — CID 88527451

IUPAC3-hexyl-4-[(1Z,3Z)-2-(oxan-2-yloxy)trideca-1,3-dienyl]oxetan-2-one
SMILESCCCCCCCCC/C=C\C(=C\C1OC(=O)C1CCCCCC)OC1CCCCO1
InChIInChI=1S/C27H46O4/c1-3-5-7-9-10-11-12-13-14-18-23(30-26-20-16-17-21-29-26)22-25-24(27(28)31-25)19-15-8-6-4-2/h14,18,22,24-26H,3-13,15-17,19-21H2,1-2H3/b18-14-,23-22-
InChIKeyZUTJONQWJPPCJM-ILIRFHQLSA-N
MW434.66 g/mol
LogP7.62
Rot. Bonds17

About 3-hexyl-4-[(1Z,3Z)-2-(oxan-2-yloxy)trideca-1,3-dienyl]oxetan-2-one

3-hexyl-4-[(1Z,3Z)-2-(oxan-2-yloxy)trideca-1,3-dienyl]oxetan-2-one (PubChem CID 88527451) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is 3-hexyl-4-[(1Z,3Z)-2-(oxan-2-yloxy)trideca-1,3-dienyl]oxetan-2-one.

Molecular Properties

Compound Name3-hexyl-4-[(1Z,3Z)-2-(oxan-2-yloxy)trideca-1,3-dienyl]oxetan-2-one
PubChem CID88527451
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name3-hexyl-4-[(1Z,3Z)-2-(oxan-2-yloxy)trideca-1,3-dienyl]oxetan-2-one
SMILESCCCCCCCCC/C=C\C(=C\C1OC(=O)C1CCCCCC)OC1CCCCO1
InChIInChI=1S/C27H46O4/c1-3-5-7-9-10-11-12-13-14-18-23(30-26-20-16-17-21-29-26)22-25-24(27(28)31-25)19-15-8-6-4-2/h14,18,22,24-26H,3-13,15-17,19-21H2,1-2H3/b18-14-,23-22-
InChIKeyZUTJONQWJPPCJM-ILIRFHQLSA-N
XLogP7.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-[(1Z,3Z)-2-(oxan-2-yloxy)trideca-1,3-dienyl]oxetan-2-one?
The IUPAC name of 3-hexyl-4-[(1Z,3Z)-2-(oxan-2-yloxy)trideca-1,3-dienyl]oxetan-2-one (CID 88527451) is 3-hexyl-4-[(1Z,3Z)-2-(oxan-2-yloxy)trideca-1,3-dienyl]oxetan-2-one.
What is the SMILES notation for 3-hexyl-4-[(1Z,3Z)-2-(oxan-2-yloxy)trideca-1,3-dienyl]oxetan-2-one?
The canonical SMILES for 3-hexyl-4-[(1Z,3Z)-2-(oxan-2-yloxy)trideca-1,3-dienyl]oxetan-2-one is CCCCCCCCC/C=C\C(=C\C1OC(=O)C1CCCCCC)OC1CCCCO1.
What is the InChIKey of 3-hexyl-4-[(1Z,3Z)-2-(oxan-2-yloxy)trideca-1,3-dienyl]oxetan-2-one?
The InChIKey is ZUTJONQWJPPCJM-ILIRFHQLSA-N. The full InChI is InChI=1S/C27H46O4/c1-3-5-7-9-10-11-12-13-14-18-23(30-26-20-16-17-21-29-26)22-25-24(27(28)31-25)19-15-8-6-4-2/h14,18,22,24-26H,3-13,15-17,19-21H2,1-2H3/b18-14-,23-22-.
What are the key properties of 3-hexyl-4-[(1Z,3Z)-2-(oxan-2-yloxy)trideca-1,3-dienyl]oxetan-2-one?
3-hexyl-4-[(1Z,3Z)-2-(oxan-2-yloxy)trideca-1,3-dienyl]oxetan-2-one has a molecular weight of 434.66 g/mol, XLogP of 7.62, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-[(1Z,3Z)-2-(oxan-2-yloxy)trideca-1,3-dienyl]oxetan-2-one is sourced from PubChem (CID 88527451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).