4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2H-furan-5-one

C9H12O3 — CID 101410663

IUPAC4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2H-furan-5-one
SMILESC/C=C/C1OC(=O)C(OC)=C1C
InChIInChI=1S/C9H12O3/c1-4-5-7-6(2)8(11-3)9(10)12-7/h4-5,7H,1-3H3/b5-4+
InChIKeyPZUYCBPAARZYQH-SNAWJCMRSA-N
MW168.19 g/mol
LogP1.41
Rot. Bonds2

About 4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2H-furan-5-one

4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2H-furan-5-one (PubChem CID 101410663) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2H-furan-5-one
PubChem CID101410663
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2H-furan-5-one
SMILESC/C=C/C1OC(=O)C(OC)=C1C
InChIInChI=1S/C9H12O3/c1-4-5-7-6(2)8(11-3)9(10)12-7/h4-5,7H,1-3H3/b5-4+
InChIKeyPZUYCBPAARZYQH-SNAWJCMRSA-N
XLogP1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2H-furan-5-one?
The IUPAC name of 4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2H-furan-5-one (CID 101410663) is 4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2H-furan-5-one.
What is the SMILES notation for 4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2H-furan-5-one?
The canonical SMILES for 4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2H-furan-5-one is C/C=C/C1OC(=O)C(OC)=C1C.
What is the InChIKey of 4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2H-furan-5-one?
The InChIKey is PZUYCBPAARZYQH-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-5-7-6(2)8(11-3)9(10)12-7/h4-5,7H,1-3H3/b5-4+.
What are the key properties of 4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2H-furan-5-one?
4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2H-furan-5-one has a molecular weight of 168.19 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-2-[(E)-prop-1-enyl]-2H-furan-5-one is sourced from PubChem (CID 101410663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).