3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one

C20H34O4 — CID 54060906

IUPAC3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one
SMILESCCCCCCC1C(=O)OC1C=C(CCCC)O[C@@H]1CCCCO1
InChIInChI=1S/C20H34O4/c1-3-5-7-8-12-17-18(24-20(17)21)15-16(11-6-4-2)23-19-13-9-10-14-22-19/h15,17-19H,3-14H2,1-2H3/t17?,18?,19-/m1/s1
InChIKeyLZPWVANOQBKFHP-CTWPCTMYSA-N
MW338.49 g/mol
LogP5.12
Rot. Bonds11

About 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one

3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one (PubChem CID 54060906) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one.

Molecular Properties

Compound Name3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one
PubChem CID54060906
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one
SMILESCCCCCCC1C(=O)OC1C=C(CCCC)O[C@@H]1CCCCO1
InChIInChI=1S/C20H34O4/c1-3-5-7-8-12-17-18(24-20(17)21)15-16(11-6-4-2)23-19-13-9-10-14-22-19/h15,17-19H,3-14H2,1-2H3/t17?,18?,19-/m1/s1
InChIKeyLZPWVANOQBKFHP-CTWPCTMYSA-N
XLogP5.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one?
The IUPAC name of 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one (CID 54060906) is 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one.
What is the SMILES notation for 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one?
The canonical SMILES for 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one is CCCCCCC1C(=O)OC1C=C(CCCC)O[C@@H]1CCCCO1.
What is the InChIKey of 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one?
The InChIKey is LZPWVANOQBKFHP-CTWPCTMYSA-N. The full InChI is InChI=1S/C20H34O4/c1-3-5-7-8-12-17-18(24-20(17)21)15-16(11-6-4-2)23-19-13-9-10-14-22-19/h15,17-19H,3-14H2,1-2H3/t17?,18?,19-/m1/s1.
What are the key properties of 3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one?
3-hexyl-4-[2-[(2R)-oxan-2-yl]oxyhex-1-enyl]oxetan-2-one has a molecular weight of 338.49 g/mol, XLogP of 5.12, 11 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]oxyhex-1-enyl]oxetan-2-one is sourced from PubChem (CID 54060906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).