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

C17H24O4 — CID 85178401

IUPAC[2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate
SMILESCC(=O)OC(C=C(C)C)CC(C)=CCCC1=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
InChIKeyXQRJJNVCCOFALB-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.48
Rot. Bonds7

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

[2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate (PubChem CID 85178401) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate.

Molecular Properties

Compound Name[2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate
PubChem CID85178401
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate
SMILESCC(=O)OC(C=C(C)C)CC(C)=CCCC1=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
InChIKeyXQRJJNVCCOFALB-UHFFFAOYSA-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 [2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate?
The IUPAC name of [2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate (CID 85178401) is [2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate.
What is the SMILES notation for [2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate?
The canonical SMILES for [2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate is CC(=O)OC(C=C(C)C)CC(C)=CCCC1=CC(=O)OC1.
What is the InChIKey of [2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate?
The InChIKey is XQRJJNVCCOFALB-UHFFFAOYSA-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.
What are the key properties of [2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate?
[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 [2,6-dimethyl-9-(5-oxo-2H-furan-3-yl)nona-2,6-dien-4-yl] acetate is sourced from PubChem (CID 85178401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).