8-(3-but-3-en-2-yl-4-oxooxetan-2-yl)octyl acetate

C17H28O4 — CID 12855447

IUPAC8-(3-but-3-en-2-yl-4-oxooxetan-2-yl)octyl acetate
SMILESC=CC(C)C1C(=O)OC1CCCCCCCCOC(C)=O
InChIInChI=1S/C17H28O4/c1-4-13(2)16-15(21-17(16)19)11-9-7-5-6-8-10-12-20-14(3)18/h4,13,15-16H,1,5-12H2,2-3H3
InChIKeyPMIBGEIOOIBRKQ-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.64
Rot. Bonds11

About 8-(3-but-3-en-2-yl-4-oxooxetan-2-yl)octyl acetate

8-(3-but-3-en-2-yl-4-oxooxetan-2-yl)octyl acetate (PubChem CID 12855447) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 8-(3-but-3-en-2-yl-4-oxooxetan-2-yl)octyl acetate.

Molecular Properties

Compound Name8-(3-but-3-en-2-yl-4-oxooxetan-2-yl)octyl acetate
PubChem CID12855447
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name8-(3-but-3-en-2-yl-4-oxooxetan-2-yl)octyl acetate
SMILESC=CC(C)C1C(=O)OC1CCCCCCCCOC(C)=O
InChIInChI=1S/C17H28O4/c1-4-13(2)16-15(21-17(16)19)11-9-7-5-6-8-10-12-20-14(3)18/h4,13,15-16H,1,5-12H2,2-3H3
InChIKeyPMIBGEIOOIBRKQ-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.64
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 8-(3-but-3-en-2-yl-4-oxooxetan-2-yl)octyl acetate?
The IUPAC name of 8-(3-but-3-en-2-yl-4-oxooxetan-2-yl)octyl acetate (CID 12855447) is 8-(3-but-3-en-2-yl-4-oxooxetan-2-yl)octyl acetate.
What is the SMILES notation for 8-(3-but-3-en-2-yl-4-oxooxetan-2-yl)octyl acetate?
The canonical SMILES for 8-(3-but-3-en-2-yl-4-oxooxetan-2-yl)octyl acetate is C=CC(C)C1C(=O)OC1CCCCCCCCOC(C)=O.
What is the InChIKey of 8-(3-but-3-en-2-yl-4-oxooxetan-2-yl)octyl acetate?
The InChIKey is PMIBGEIOOIBRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-13(2)16-15(21-17(16)19)11-9-7-5-6-8-10-12-20-14(3)18/h4,13,15-16H,1,5-12H2,2-3H3.
What are the key properties of 8-(3-but-3-en-2-yl-4-oxooxetan-2-yl)octyl acetate?
8-(3-but-3-en-2-yl-4-oxooxetan-2-yl)octyl acetate has a molecular weight of 296.41 g/mol, XLogP of 3.64, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-but-3-en-2-yl-4-oxooxetan-2-yl)octyl acetate is sourced from PubChem (CID 12855447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).