[(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate

C17H24O4 — CID 10541675

IUPAC[(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate
SMILESCC(=O)O[C@H](C=C(C)C)C/C(C)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C17H24O4/c1-12(2)8-16(21-14(4)18)9-13(3)6-5-7-15-10-17(19)20-11-15/h6,8,10,16H,5,7,9,11H2,1-4H3/b13-6+/t16-/m1/s1
InChIKeyXQRJJNVCCOFALB-MSXUNZPYSA-N
MW292.38 g/mol
LogP3.48
Rot. Bonds7

About [(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate

[(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate (PubChem CID 10541675) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate.

Molecular Properties

Compound Name[(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate
PubChem CID10541675
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate
SMILESCC(=O)O[C@H](C=C(C)C)C/C(C)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C17H24O4/c1-12(2)8-16(21-14(4)18)9-13(3)6-5-7-15-10-17(19)20-11-15/h6,8,10,16H,5,7,9,11H2,1-4H3/b13-6+/t16-/m1/s1
InChIKeyXQRJJNVCCOFALB-MSXUNZPYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate?
The IUPAC name of [(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate (CID 10541675) is [(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate.
What is the SMILES notation for [(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate?
The canonical SMILES for [(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate is CC(=O)O[C@H](C=C(C)C)C/C(C)=C/CCC1=CC(=O)OC1.
What is the InChIKey of [(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate?
The InChIKey is XQRJJNVCCOFALB-MSXUNZPYSA-N. The full InChI is InChI=1S/C17H24O4/c1-12(2)8-16(21-14(4)18)9-13(3)6-5-7-15-10-17(19)20-11-15/h6,8,10,16H,5,7,9,11H2,1-4H3/b13-6+/t16-/m1/s1.
What are the key properties of [(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate?
[(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6E)-2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate is sourced from PubChem (CID 10541675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).