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

C14H18O4 — CID 11368694

IUPAC(2S)-4-acetyl-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one
SMILESCC/C=C/C=C/[C@]1(C)OC(OC)=C(C(C)=O)C1=O
InChIInChI=1S/C14H18O4/c1-5-6-7-8-9-14(3)12(16)11(10(2)15)13(17-4)18-14/h6-9H,5H2,1-4H3/b7-6+,9-8+/t14-/m0/s1
InChIKeyCPHOZWVZEYJTLY-LWBNTUFGSA-N
MW250.29 g/mol
LogP2.31
Rot. Bonds5

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

(2S)-4-acetyl-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one (PubChem CID 11368694) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (2S)-4-acetyl-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one.

Molecular Properties

Compound Name(2S)-4-acetyl-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one
PubChem CID11368694
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(2S)-4-acetyl-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one
SMILESCC/C=C/C=C/[C@]1(C)OC(OC)=C(C(C)=O)C1=O
InChIInChI=1S/C14H18O4/c1-5-6-7-8-9-14(3)12(16)11(10(2)15)13(17-4)18-14/h6-9H,5H2,1-4H3/b7-6+,9-8+/t14-/m0/s1
InChIKeyCPHOZWVZEYJTLY-LWBNTUFGSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-4-acetyl-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one?
The IUPAC name of (2S)-4-acetyl-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one (CID 11368694) is (2S)-4-acetyl-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one.
What is the SMILES notation for (2S)-4-acetyl-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one?
The canonical SMILES for (2S)-4-acetyl-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one is CC/C=C/C=C/[C@]1(C)OC(OC)=C(C(C)=O)C1=O.
What is the InChIKey of (2S)-4-acetyl-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one?
The InChIKey is CPHOZWVZEYJTLY-LWBNTUFGSA-N. The full InChI is InChI=1S/C14H18O4/c1-5-6-7-8-9-14(3)12(16)11(10(2)15)13(17-4)18-14/h6-9H,5H2,1-4H3/b7-6+,9-8+/t14-/m0/s1.
What are the key properties of (2S)-4-acetyl-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one?
(2S)-4-acetyl-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one has a molecular weight of 250.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-2-[(1E,3E)-hexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one is sourced from PubChem (CID 11368694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).