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

C17H24O5 — CID 162890296

IUPAC[(Z,3S)-2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate
SMILESCC(=O)O[C@H](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/b12-8-/t17-/m0/s1
InChIKeyPZQFQAIOCONHRH-UEOUDEGLSA-N
MW308.37 g/mol
LogP2.74
Rot. Bonds8

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

[(Z,3S)-2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate (PubChem CID 162890296) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(Z,3S)-2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(Z,3S)-2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate
PubChem CID162890296
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(Z,3S)-2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate
SMILESCC(=O)O[C@H](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/b12-8-/t17-/m0/s1
InChIKeyPZQFQAIOCONHRH-UEOUDEGLSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z,3S)-2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate?
The IUPAC name of [(Z,3S)-2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate (CID 162890296) is [(Z,3S)-2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate.
What is the SMILES notation for [(Z,3S)-2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate?
The canonical SMILES for [(Z,3S)-2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate is CC(=O)O[C@H](C(=O)/C=C(/C)CCCC1=CC(=O)OC1)C(C)C.
What is the InChIKey of [(Z,3S)-2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate?
The InChIKey is PZQFQAIOCONHRH-UEOUDEGLSA-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/b12-8-/t17-/m0/s1.
What are the key properties of [(Z,3S)-2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate?
[(Z,3S)-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 [(Z,3S)-2,6-dimethyl-4-oxo-9-(5-oxo-2H-furan-3-yl)non-5-en-3-yl] acetate is sourced from PubChem (CID 162890296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).