5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one

C18H28O4 — CID 10403025

IUPAC5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one
SMILESCOC(/C=C/C1(C)C=CC(=O)O1)/C(C)=C/CCC(C)C(C)O
InChIInChI=1S/C18H28O4/c1-13(15(3)19)7-6-8-14(2)16(21-5)9-11-18(4)12-10-17(20)22-18/h8-13,15-16,19H,6-7H2,1-5H3/b11-9+,14-8+
InChIKeyZJLAFXAOEXRLEN-NKLYCRJGSA-N
MW308.42 g/mol
LogP3.17
Rot. Bonds8

About 5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one

5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one (PubChem CID 10403025) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one.

Molecular Properties

Compound Name5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one
PubChem CID10403025
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one
SMILESCOC(/C=C/C1(C)C=CC(=O)O1)/C(C)=C/CCC(C)C(C)O
InChIInChI=1S/C18H28O4/c1-13(15(3)19)7-6-8-14(2)16(21-5)9-11-18(4)12-10-17(20)22-18/h8-13,15-16,19H,6-7H2,1-5H3/b11-9+,14-8+
InChIKeyZJLAFXAOEXRLEN-NKLYCRJGSA-N
XLogP3.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
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 5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one?
The IUPAC name of 5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one (CID 10403025) is 5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one.
What is the SMILES notation for 5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one?
The canonical SMILES for 5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one is COC(/C=C/C1(C)C=CC(=O)O1)/C(C)=C/CCC(C)C(C)O.
What is the InChIKey of 5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one?
The InChIKey is ZJLAFXAOEXRLEN-NKLYCRJGSA-N. The full InChI is InChI=1S/C18H28O4/c1-13(15(3)19)7-6-8-14(2)16(21-5)9-11-18(4)12-10-17(20)22-18/h8-13,15-16,19H,6-7H2,1-5H3/b11-9+,14-8+.
What are the key properties of 5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one?
5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one has a molecular weight of 308.42 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,4E)-9-hydroxy-3-methoxy-4,8-dimethyldeca-1,4-dienyl]-5-methylfuran-2-one is sourced from PubChem (CID 10403025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).