7-methyl-2-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-one

C13H14O2 — CID 135041311

IUPAC7-methyl-2-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-one
SMILESCc1ccc2c3c1CCCCC3OC2=O
InChIInChI=1S/C13H14O2/c1-8-6-7-10-12-9(8)4-2-3-5-11(12)15-13(10)14/h6-7,11H,2-5H2,1H3
InChIKeyPUAUZXPUFSPBTM-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.93
Rot. Bonds

About 7-methyl-2-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-one

7-methyl-2-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-one (PubChem CID 135041311) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 7-methyl-2-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-one.

Molecular Properties

Compound Name7-methyl-2-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-one
PubChem CID135041311
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name7-methyl-2-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-one
SMILESCc1ccc2c3c1CCCCC3OC2=O
InChIInChI=1S/C13H14O2/c1-8-6-7-10-12-9(8)4-2-3-5-11(12)15-13(10)14/h6-7,11H,2-5H2,1H3
InChIKeyPUAUZXPUFSPBTM-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-one?
The IUPAC name of 7-methyl-2-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-one (CID 135041311) is 7-methyl-2-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-one.
What is the SMILES notation for 7-methyl-2-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-one?
The canonical SMILES for 7-methyl-2-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-one is Cc1ccc2c3c1CCCCC3OC2=O.
What is the InChIKey of 7-methyl-2-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-one?
The InChIKey is PUAUZXPUFSPBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-8-6-7-10-12-9(8)4-2-3-5-11(12)15-13(10)14/h6-7,11H,2-5H2,1H3.
What are the key properties of 7-methyl-2-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-one?
7-methyl-2-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-one has a molecular weight of 202.25 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-oxatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-one is sourced from PubChem (CID 135041311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).