[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate

C16H26O4 — CID 11231379

IUPAC[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate
SMILESCCCCCCC/C(OC(C)=O)=C1/COCC1CC=O
InChIInChI=1S/C16H26O4/c1-3-4-5-6-7-8-16(20-13(2)18)15-12-19-11-14(15)9-10-17/h10,14H,3-9,11-12H2,1-2H3/b16-15+
InChIKeyUDRZULLKINYOKM-FOCLMDBBSA-N
MW282.38 g/mol
LogP3.40
Rot. Bonds9

About [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate

[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate (PubChem CID 11231379) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate.

Molecular Properties

Compound Name[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate
PubChem CID11231379
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate
SMILESCCCCCCC/C(OC(C)=O)=C1/COCC1CC=O
InChIInChI=1S/C16H26O4/c1-3-4-5-6-7-8-16(20-13(2)18)15-12-19-11-14(15)9-10-17/h10,14H,3-9,11-12H2,1-2H3/b16-15+
InChIKeyUDRZULLKINYOKM-FOCLMDBBSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]ethyl] acetate
CID 11367618
[(1Z)-1-[2-oxo-4-(2-oxoethyl)oxolan-3-ylidene]ethyl] acetate
CID 138982628
[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate
CID 11149482
[(1Z)-2-methoxy-1-[4-(2-oxoethyl)oxolan-3-ylidene]ethyl] acetate
CID 11333644
[(1Z)-1-[4-(2-oxopropyl)oxolan-3-ylidene]ethyl] acetate
CID 11789093
methyl (Z)-3-acetyloxy-2-(3-oxopropyl)dec-2-enoate
CID 101211331

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate?
The IUPAC name of [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate (CID 11231379) is [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate.
What is the SMILES notation for [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate?
The canonical SMILES for [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate is CCCCCCC/C(OC(C)=O)=C1/COCC1CC=O.
What is the InChIKey of [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate?
The InChIKey is UDRZULLKINYOKM-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-4-5-6-7-8-16(20-13(2)18)15-12-19-11-14(15)9-10-17/h10,14H,3-9,11-12H2,1-2H3/b16-15+.
What are the key properties of [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate?
[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate has a molecular weight of 282.38 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]octyl] acetate is sourced from PubChem (CID 11231379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).