(8E)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one

C10H14O4 — CID 6438739

IUPAC(8E)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
SMILESCC1CC2OC2/C=C/C(O)CC(=O)O1
InChIInChI=1S/C10H14O4/c1-6-4-9-8(14-9)3-2-7(11)5-10(12)13-6/h2-3,6-9,11H,4-5H2,1H3/b3-2+
InChIKeyJCWPVPJYCLLPQL-NSCUHMNNSA-N
MW198.22 g/mol
LogP0.40
Rot. Bonds

About (8E)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one

(8E)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one (PubChem CID 6438739) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (8E)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one.

Molecular Properties

Compound Name(8E)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
PubChem CID6438739
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(8E)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
SMILESCC1CC2OC2/C=C/C(O)CC(=O)O1
InChIInChI=1S/C10H14O4/c1-6-4-9-8(14-9)3-2-7(11)5-10(12)13-6/h2-3,6-9,11H,4-5H2,1H3/b3-2+
InChIKeyJCWPVPJYCLLPQL-NSCUHMNNSA-N
XLogP0.40
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8E)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one?
The IUPAC name of (8E)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one (CID 6438739) is (8E)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one.
What is the SMILES notation for (8E)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one?
The canonical SMILES for (8E)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one is CC1CC2OC2/C=C/C(O)CC(=O)O1.
What is the InChIKey of (8E)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one?
The InChIKey is JCWPVPJYCLLPQL-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H14O4/c1-6-4-9-8(14-9)3-2-7(11)5-10(12)13-6/h2-3,6-9,11H,4-5H2,1H3/b3-2+.
What are the key properties of (8E)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one?
(8E)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one has a molecular weight of 198.22 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one is sourced from PubChem (CID 6438739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).