3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one

C27H48O4 — CID 54130520

IUPAC3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one
SMILESCCCCCCCC=CCCC(CC1OC(=O)C1CCCCCC)O[C@@H]1CCCCO1
InChIInChI=1S/C27H48O4/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/h12-13,23-26H,3-11,14-22H2,1-2H3/t23?,24?,25?,26-/m1/s1
InChIKeyNUADXAVKUJVEJI-BDSJNSOASA-N
MW436.68 g/mol
LogP7.50
Rot. Bonds18

About 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one

3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one (PubChem CID 54130520) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one.

Molecular Properties

Compound Name3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one
PubChem CID54130520
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Name3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one
SMILESCCCCCCCC=CCCC(CC1OC(=O)C1CCCCCC)O[C@@H]1CCCCO1
InChIInChI=1S/C27H48O4/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/h12-13,23-26H,3-11,14-22H2,1-2H3/t23?,24?,25?,26-/m1/s1
InChIKeyNUADXAVKUJVEJI-BDSJNSOASA-N
XLogP7.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
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'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one?
The IUPAC name of 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one (CID 54130520) is 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one.
What is the SMILES notation for 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one?
The canonical SMILES for 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one is CCCCCCCC=CCCC(CC1OC(=O)C1CCCCCC)O[C@@H]1CCCCO1.
What is the InChIKey of 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one?
The InChIKey is NUADXAVKUJVEJI-BDSJNSOASA-N. The full InChI is InChI=1S/C27H48O4/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/h12-13,23-26H,3-11,14-22H2,1-2H3/t23?,24?,25?,26-/m1/s1.
What are the key properties of 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one?
3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one has a molecular weight of 436.68 g/mol, XLogP of 7.50, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxytridec-5-enyl]oxetan-2-one is sourced from PubChem (CID 54130520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).