5-[(1E,3E)-hexa-1,3-dienyl]-3-(2-hydroxybutanoyl)-4-methoxy-5-methylfuran-2-one

C16H22O5 — CID 90473370

IUPAC5-[(1E,3E)-hexa-1,3-dienyl]-3-(2-hydroxybutanoyl)-4-methoxy-5-methylfuran-2-one
SMILESCC/C=C/C=C/C1(C)OC(=O)C(C(=O)C(O)CC)=C1OC
InChIInChI=1S/C16H22O5/c1-5-7-8-9-10-16(3)14(20-4)12(15(19)21-16)13(18)11(17)6-2/h7-11,17H,5-6H2,1-4H3/b8-7+,10-9+
InChIKeyWTWOEAFZDICZQF-XBLVEGMJSA-N
MW294.35 g/mol
LogP2.06
Rot. Bonds7

About 5-[(1E,3E)-hexa-1,3-dienyl]-3-(2-hydroxybutanoyl)-4-methoxy-5-methylfuran-2-one

5-[(1E,3E)-hexa-1,3-dienyl]-3-(2-hydroxybutanoyl)-4-methoxy-5-methylfuran-2-one (PubChem CID 90473370) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-[(1E,3E)-hexa-1,3-dienyl]-3-(2-hydroxybutanoyl)-4-methoxy-5-methylfuran-2-one.

Molecular Properties

Compound Name5-[(1E,3E)-hexa-1,3-dienyl]-3-(2-hydroxybutanoyl)-4-methoxy-5-methylfuran-2-one
PubChem CID90473370
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name5-[(1E,3E)-hexa-1,3-dienyl]-3-(2-hydroxybutanoyl)-4-methoxy-5-methylfuran-2-one
SMILESCC/C=C/C=C/C1(C)OC(=O)C(C(=O)C(O)CC)=C1OC
InChIInChI=1S/C16H22O5/c1-5-7-8-9-10-16(3)14(20-4)12(15(19)21-16)13(18)11(17)6-2/h7-11,17H,5-6H2,1-4H3/b8-7+,10-9+
InChIKeyWTWOEAFZDICZQF-XBLVEGMJSA-N
XLogP2.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-hexa-1,3-dienyl]-3-(2-hydroxybutanoyl)-4-methoxy-5-methylfuran-2-one?
The IUPAC name of 5-[(1E,3E)-hexa-1,3-dienyl]-3-(2-hydroxybutanoyl)-4-methoxy-5-methylfuran-2-one (CID 90473370) is 5-[(1E,3E)-hexa-1,3-dienyl]-3-(2-hydroxybutanoyl)-4-methoxy-5-methylfuran-2-one.
What is the SMILES notation for 5-[(1E,3E)-hexa-1,3-dienyl]-3-(2-hydroxybutanoyl)-4-methoxy-5-methylfuran-2-one?
The canonical SMILES for 5-[(1E,3E)-hexa-1,3-dienyl]-3-(2-hydroxybutanoyl)-4-methoxy-5-methylfuran-2-one is CC/C=C/C=C/C1(C)OC(=O)C(C(=O)C(O)CC)=C1OC.
What is the InChIKey of 5-[(1E,3E)-hexa-1,3-dienyl]-3-(2-hydroxybutanoyl)-4-methoxy-5-methylfuran-2-one?
The InChIKey is WTWOEAFZDICZQF-XBLVEGMJSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-7-8-9-10-16(3)14(20-4)12(15(19)21-16)13(18)11(17)6-2/h7-11,17H,5-6H2,1-4H3/b8-7+,10-9+.
What are the key properties of 5-[(1E,3E)-hexa-1,3-dienyl]-3-(2-hydroxybutanoyl)-4-methoxy-5-methylfuran-2-one?
5-[(1E,3E)-hexa-1,3-dienyl]-3-(2-hydroxybutanoyl)-4-methoxy-5-methylfuran-2-one has a molecular weight of 294.35 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-hexa-1,3-dienyl]-3-(2-hydroxybutanoyl)-4-methoxy-5-methylfuran-2-one is sourced from PubChem (CID 90473370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).