(4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one

C15H20O3 — CID 71665736

IUPAC(4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
SMILESC/C1=C\CCC2=CC(O)(C/C(C)=C/CC1)OC2=O
InChIInChI=1S/C15H20O3/c1-11-5-3-7-12(2)9-15(17)10-13(8-4-6-11)14(16)18-15/h6-7,10,17H,3-5,8-9H2,1-2H3/b11-6+,12-7+
InChIKeyVFJNXKMICURJMN-GNXRPPCSSA-N
MW248.32 g/mol
LogP3.01
Rot. Bonds

About (4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one

(4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one (PubChem CID 71665736) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one.

Molecular Properties

Compound Name(4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
PubChem CID71665736
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
SMILESC/C1=C\CCC2=CC(O)(C/C(C)=C/CC1)OC2=O
InChIInChI=1S/C15H20O3/c1-11-5-3-7-12(2)9-15(17)10-13(8-4-6-11)14(16)18-15/h6-7,10,17H,3-5,8-9H2,1-2H3/b11-6+,12-7+
InChIKeyVFJNXKMICURJMN-GNXRPPCSSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
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 (4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one?
The IUPAC name of (4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one (CID 71665736) is (4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one.
What is the SMILES notation for (4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one?
The canonical SMILES for (4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one is C/C1=C\CCC2=CC(O)(C/C(C)=C/CC1)OC2=O.
What is the InChIKey of (4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one?
The InChIKey is VFJNXKMICURJMN-GNXRPPCSSA-N. The full InChI is InChI=1S/C15H20O3/c1-11-5-3-7-12(2)9-15(17)10-13(8-4-6-11)14(16)18-15/h6-7,10,17H,3-5,8-9H2,1-2H3/b11-6+,12-7+.
What are the key properties of (4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one?
(4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one has a molecular weight of 248.32 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-11-hydroxy-5,9-dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one is sourced from PubChem (CID 71665736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).