[(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate

C17H22O5 — CID 162995408

IUPAC[(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)C[C@@H]1C=C(CC/C=C(\C)C=O)C(=O)O1
InChIInChI=1S/C17H22O5/c1-12(7-8-21-14(3)19)9-16-10-15(17(20)22-16)6-4-5-13(2)11-18/h5,7,10-11,16H,4,6,8-9H2,1-3H3/b12-7+,13-5+/t16-/m1/s1
InChIKeyPUBGBXLWCIPNDH-WVMUNICASA-N
MW306.36 g/mol
LogP2.66
Rot. Bonds8

About [(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate

[(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate (PubChem CID 162995408) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate
PubChem CID162995408
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)C[C@@H]1C=C(CC/C=C(\C)C=O)C(=O)O1
InChIInChI=1S/C17H22O5/c1-12(7-8-21-14(3)19)9-16-10-15(17(20)22-16)6-4-5-13(2)11-18/h5,7,10-11,16H,4,6,8-9H2,1-3H3/b12-7+,13-5+/t16-/m1/s1
InChIKeyPUBGBXLWCIPNDH-WVMUNICASA-N
XLogP2.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate?
The IUPAC name of [(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate (CID 162995408) is [(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate.
What is the SMILES notation for [(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate?
The canonical SMILES for [(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate is CC(=O)OC/C=C(\C)C[C@@H]1C=C(CC/C=C(\C)C=O)C(=O)O1.
What is the InChIKey of [(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate?
The InChIKey is PUBGBXLWCIPNDH-WVMUNICASA-N. The full InChI is InChI=1S/C17H22O5/c1-12(7-8-21-14(3)19)9-16-10-15(17(20)22-16)6-4-5-13(2)11-18/h5,7,10-11,16H,4,6,8-9H2,1-3H3/b12-7+,13-5+/t16-/m1/s1.
What are the key properties of [(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate?
[(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate has a molecular weight of 306.36 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-4-[(2R)-4-[(E)-4-methyl-5-oxopent-3-enyl]-5-oxo-2H-furan-2-yl]but-2-enyl] acetate is sourced from PubChem (CID 162995408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).