1-(3,3,6,6-tetramethyloxan-2-yl)propan-2-one

C12H22O2 — CID 14492270

IUPAC1-(3,3,6,6-tetramethyloxan-2-yl)propan-2-one
SMILESCC(=O)CC1OC(C)(C)CCC1(C)C
InChIInChI=1S/C12H22O2/c1-9(13)8-10-11(2,3)6-7-12(4,5)14-10/h10H,6-8H2,1-5H3
InChIKeyLSBJBQOVUJMAJP-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.95
Rot. Bonds2

About 1-(3,3,6,6-tetramethyloxan-2-yl)propan-2-one

1-(3,3,6,6-tetramethyloxan-2-yl)propan-2-one (PubChem CID 14492270) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(3,3,6,6-tetramethyloxan-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(3,3,6,6-tetramethyloxan-2-yl)propan-2-one
PubChem CID14492270
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-(3,3,6,6-tetramethyloxan-2-yl)propan-2-one
SMILESCC(=O)CC1OC(C)(C)CCC1(C)C
InChIInChI=1S/C12H22O2/c1-9(13)8-10-11(2,3)6-7-12(4,5)14-10/h10H,6-8H2,1-5H3
InChIKeyLSBJBQOVUJMAJP-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,6,6-tetramethyloxan-2-yl)propan-2-one?
The IUPAC name of 1-(3,3,6,6-tetramethyloxan-2-yl)propan-2-one (CID 14492270) is 1-(3,3,6,6-tetramethyloxan-2-yl)propan-2-one.
What is the SMILES notation for 1-(3,3,6,6-tetramethyloxan-2-yl)propan-2-one?
The canonical SMILES for 1-(3,3,6,6-tetramethyloxan-2-yl)propan-2-one is CC(=O)CC1OC(C)(C)CCC1(C)C.
What is the InChIKey of 1-(3,3,6,6-tetramethyloxan-2-yl)propan-2-one?
The InChIKey is LSBJBQOVUJMAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(13)8-10-11(2,3)6-7-12(4,5)14-10/h10H,6-8H2,1-5H3.
What are the key properties of 1-(3,3,6,6-tetramethyloxan-2-yl)propan-2-one?
1-(3,3,6,6-tetramethyloxan-2-yl)propan-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,6,6-tetramethyloxan-2-yl)propan-2-one is sourced from PubChem (CID 14492270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).