6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid

C13H20O6 — CID 123594184

IUPAC6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid
SMILESCC(CCC=CC(=O)O)OC1OC(C)C(O)CC1=O
InChIInChI=1S/C13H20O6/c1-8(5-3-4-6-12(16)17)18-13-11(15)7-10(14)9(2)19-13/h4,6,8-10,13-14H,3,5,7H2,1-2H3,(H,16,17)
InChIKeyVMZLSPFCAOEWMH-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.88
Rot. Bonds6

About 6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid

6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid (PubChem CID 123594184) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid.

Molecular Properties

Compound Name6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid
PubChem CID123594184
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid
SMILESCC(CCC=CC(=O)O)OC1OC(C)C(O)CC1=O
InChIInChI=1S/C13H20O6/c1-8(5-3-4-6-12(16)17)18-13-11(15)7-10(14)9(2)19-13/h4,6,8-10,13-14H,3,5,7H2,1-2H3,(H,16,17)
InChIKeyVMZLSPFCAOEWMH-UHFFFAOYSA-N
XLogP0.88
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid?
The IUPAC name of 6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid (CID 123594184) is 6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid.
What is the SMILES notation for 6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid?
The canonical SMILES for 6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid is CC(CCC=CC(=O)O)OC1OC(C)C(O)CC1=O.
What is the InChIKey of 6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid?
The InChIKey is VMZLSPFCAOEWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-8(5-3-4-6-12(16)17)18-13-11(15)7-10(14)9(2)19-13/h4,6,8-10,13-14H,3,5,7H2,1-2H3,(H,16,17).
What are the key properties of 6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid?
6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid has a molecular weight of 272.30 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-hydroxy-6-methyl-3-oxooxan-2-yl)oxyhept-2-enoic acid is sourced from PubChem (CID 123594184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).