9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

C14H14O3 — CID 90482216

IUPAC9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCC1=C(C)C2C3C=CC(C4C(=O)OC(=O)C34)C12
InChIInChI=1S/C14H14O3/c1-5-6(2)10-8-4-3-7(9(5)10)11-12(8)14(16)17-13(11)15/h3-4,7-12H,1-2H3
InChIKeyBDIHXCWQHPNJAL-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.70
Rot. Bonds

About 9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione

9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (PubChem CID 90482216) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.

Molecular Properties

Compound Name9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
PubChem CID90482216
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
SMILESCC1=C(C)C2C3C=CC(C4C(=O)OC(=O)C34)C12
InChIInChI=1S/C14H14O3/c1-5-6(2)10-8-4-3-7(9(5)10)11-12(8)14(16)17-13(11)15/h3-4,7-12H,1-2H3
InChIKeyBDIHXCWQHPNJAL-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The IUPAC name of 9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione (CID 90482216) is 9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione.
What is the SMILES notation for 9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The canonical SMILES for 9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is CC1=C(C)C2C3C=CC(C4C(=O)OC(=O)C34)C12.
What is the InChIKey of 9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
The InChIKey is BDIHXCWQHPNJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-5-6(2)10-8-4-3-7(9(5)10)11-12(8)14(16)17-13(11)15/h3-4,7-12H,1-2H3.
What are the key properties of 9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione?
9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione has a molecular weight of 230.26 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione is sourced from PubChem (CID 90482216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).