[(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate

C22H30O4 — CID 11222083

IUPAC[(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate
SMILESCCCCCCC/C(OC(C)=O)=C1/COCC1CC(=O)c1ccccc1
InChIInChI=1S/C22H30O4/c1-3-4-5-6-10-13-22(26-17(2)23)20-16-25-15-19(20)14-21(24)18-11-8-7-9-12-18/h7-9,11-12,19H,3-6,10,13-16H2,1-2H3/b22-20+
InChIKeyGWZDDINKQRNGQY-LSDHQDQOSA-N
MW358.48 g/mol
LogP5.08
Rot. Bonds10

About [(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate

[(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate (PubChem CID 11222083) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate.

Molecular Properties

Compound Name[(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate
PubChem CID11222083
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate
SMILESCCCCCCC/C(OC(C)=O)=C1/COCC1CC(=O)c1ccccc1
InChIInChI=1S/C22H30O4/c1-3-4-5-6-10-13-22(26-17(2)23)20-16-25-15-19(20)14-21(24)18-11-8-7-9-12-18/h7-9,11-12,19H,3-6,10,13-16H2,1-2H3/b22-20+
InChIKeyGWZDDINKQRNGQY-LSDHQDQOSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.08
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'}

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Related Compounds

[(Z)-[4-(2-oxoethyl)oxolan-3-ylidene]-phenylmethyl] acetate
CID 11470956
1-phenylheptadecan-1-one
CID 577626
3-heptoxy-1-phenylpropan-1-one
CID 116692052
phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755
2-(4-benzoyl-3,6-dihydro-2H-pyran-3-yl)-1-phenylethanone
CID 11208975
hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638
1-phenylnonane-1,4-dione
CID 570990
benzoic acid;octan-2-one
CID 174815510

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate?
The IUPAC name of [(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate (CID 11222083) is [(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate.
What is the SMILES notation for [(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate?
The canonical SMILES for [(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate is CCCCCCC/C(OC(C)=O)=C1/COCC1CC(=O)c1ccccc1.
What is the InChIKey of [(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate?
The InChIKey is GWZDDINKQRNGQY-LSDHQDQOSA-N. The full InChI is InChI=1S/C22H30O4/c1-3-4-5-6-10-13-22(26-17(2)23)20-16-25-15-19(20)14-21(24)18-11-8-7-9-12-18/h7-9,11-12,19H,3-6,10,13-16H2,1-2H3/b22-20+.
What are the key properties of [(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate?
[(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate has a molecular weight of 358.48 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-(4-phenacyloxolan-3-ylidene)octyl] acetate is sourced from PubChem (CID 11222083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).