5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid

C13H16O5 — CID 156603053

IUPAC5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
SMILESCOc1cc(C(C)=CC(C)CC(=O)O)oc(=O)c1
InChIInChI=1S/C13H16O5/c1-8(5-12(14)15)4-9(2)11-6-10(17-3)7-13(16)18-11/h4,6-8H,5H2,1-3H3,(H,14,15)
InChIKeyKNUGOOSWDXWFQX-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.16
Rot. Bonds5

About 5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid

5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid (PubChem CID 156603053) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid.

Molecular Properties

Compound Name5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
PubChem CID156603053
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
SMILESCOc1cc(C(C)=CC(C)CC(=O)O)oc(=O)c1
InChIInChI=1S/C13H16O5/c1-8(5-12(14)15)4-9(2)11-6-10(17-3)7-13(16)18-11/h4,6-8H,5H2,1-3H3,(H,14,15)
InChIKeyKNUGOOSWDXWFQX-UHFFFAOYSA-N
XLogP2.16
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
CID 100623149
5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
CID 75061205
3-(4-methoxy-6-oxopyran-2-yl)butanoic acid
CID 75368777
(5S)-7-(4-methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid
CID 163060152
4-methoxy-3-methyl-6-[(E,4R)-4-methylhex-2-en-2-yl]pyran-2-one
CID 163072280
2-methoxy-3-methyl-6-[(E,4S)-4-methylhex-2-en-2-yl]pyran-4-one
CID 146682271
3-(2,4,6-trimethoxyphenyl)butanoic acid
CID 112513775
4-methoxy-6-propan-2-ylpyran-2-one
CID 147687142
4-methoxy-3-methyl-6-(4-methylpent-2-en-2-yl)pyran-2-one
CID 162940800
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid
CID 117350570
N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylpropyl]formamide
CID 138990076

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid?
The IUPAC name of 5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid (CID 156603053) is 5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid.
What is the SMILES notation for 5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid?
The canonical SMILES for 5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid is COc1cc(C(C)=CC(C)CC(=O)O)oc(=O)c1.
What is the InChIKey of 5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid?
The InChIKey is KNUGOOSWDXWFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8(5-12(14)15)4-9(2)11-6-10(17-3)7-13(16)18-11/h4,6-8H,5H2,1-3H3,(H,14,15).
What are the key properties of 5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid?
5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid is sourced from PubChem (CID 156603053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).