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

C17H24O5 — CID 74177103

IUPAC[2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate
SMILESCC(=O)OC(C(=O)C=C(C)CCCC1=CC(=O)OC1)C(C)C
InChIInChI=1S/C17H24O5/c1-11(2)17(22-13(4)18)15(19)8-12(3)6-5-7-14-9-16(20)21-10-14/h8-9,11,17H,5-7,10H2,1-4H3
InChIKeyPZQFQAIOCONHRH-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.74
Rot. Bonds8

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

[2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate (PubChem CID 74177103) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate.

Molecular Properties

Compound Name[2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate
PubChem CID74177103
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate
SMILESCC(=O)OC(C(=O)C=C(C)CCCC1=CC(=O)OC1)C(C)C
InChIInChI=1S/C17H24O5/c1-11(2)17(22-13(4)18)15(19)8-12(3)6-5-7-14-9-16(20)21-10-14/h8-9,11,17H,5-7,10H2,1-4H3
InChIKeyPZQFQAIOCONHRH-UHFFFAOYSA-N
XLogP2.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

Nemoralisin
CID 73354988
(6E,10R,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione
CID 15523780
(3E,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56660110
(6E,10S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione
CID 643721
[(4S,5S,7Z,10R,11R)-7-methyl-6,9,13-trioxo-4,10-bis(prop-1-en-2-yl)-12-oxabicyclo[9.2.1]tetradeca-1(14),7-dien-5-yl] acetate
CID 11560083
(4R,7Z,10E,13S)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7,10-triene-6,9,15-trione
CID 14263431
[(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] 3-methylbutanoate
CID 162989713
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate
CID 44376021
7,11-Dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7,10-triene-6,9,15-trione
CID 5255911
(4R,7E,10Z,13S)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7,10-triene-6,9,15-trione
CID 14263429
isoepilophodione B
CID 14263430
(2R)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
CID 92476759

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate?
The IUPAC name of [2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate (CID 74177103) is [2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate.
What is the SMILES notation for [2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate?
The canonical SMILES for [2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate is CC(=O)OC(C(=O)C=C(C)CCCC1=CC(=O)OC1)C(C)C.
What is the InChIKey of [2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate?
The InChIKey is PZQFQAIOCONHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-11(2)17(22-13(4)18)15(19)8-12(3)6-5-7-14-9-16(20)21-10-14/h8-9,11,17H,5-7,10H2,1-4H3.
What are the key properties of [2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate?
[2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate has a molecular weight of 308.37 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate is sourced from PubChem (CID 74177103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).