12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one

C13H18O3 — CID 22463397

IUPAC12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one
SMILESCC1OC(=O)C2C3OC(C4CCCCC43)C12
InChIInChI=1S/C13H18O3/c1-6-9-10(13(14)15-6)12-8-5-3-2-4-7(8)11(9)16-12/h6-12H,2-5H2,1H3
InChIKeyXZIJPQZSVNGJAZ-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.75
Rot. Bonds

About 12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one

12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one (PubChem CID 22463397) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one.

Molecular Properties

Compound Name12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one
PubChem CID22463397
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one
SMILESCC1OC(=O)C2C3OC(C4CCCCC43)C12
InChIInChI=1S/C13H18O3/c1-6-9-10(13(14)15-6)12-8-5-3-2-4-7(8)11(9)16-12/h6-12H,2-5H2,1H3
InChIKeyXZIJPQZSVNGJAZ-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one?
The IUPAC name of 12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one (CID 22463397) is 12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one.
What is the SMILES notation for 12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one?
The canonical SMILES for 12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one is CC1OC(=O)C2C3OC(C4CCCCC43)C12.
What is the InChIKey of 12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one?
The InChIKey is XZIJPQZSVNGJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-6-9-10(13(14)15-6)12-8-5-3-2-4-7(8)11(9)16-12/h6-12H,2-5H2,1H3.
What are the key properties of 12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one?
12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one has a molecular weight of 222.28 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one is sourced from PubChem (CID 22463397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).