1-[(2S,6S)-6-methyloxan-2-yl]propan-2-one

C9H16O2 — CID 10534920

IUPAC1-[(2S,6S)-6-methyloxan-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1CCC[C@H](C)O1
InChIInChI=1S/C9H16O2/c1-7(10)6-9-5-3-4-8(2)11-9/h8-9H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyKSOVLVJECGRHSM-IUCAKERBSA-N
MW156.22 g/mol
LogP1.92
Rot. Bonds2

About 1-[(2S,6S)-6-methyloxan-2-yl]propan-2-one

1-[(2S,6S)-6-methyloxan-2-yl]propan-2-one (PubChem CID 10534920) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-[(2S,6S)-6-methyloxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,6S)-6-methyloxan-2-yl]propan-2-one
PubChem CID10534920
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-[(2S,6S)-6-methyloxan-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1CCC[C@H](C)O1
InChIInChI=1S/C9H16O2/c1-7(10)6-9-5-3-4-8(2)11-9/h8-9H,3-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyKSOVLVJECGRHSM-IUCAKERBSA-N
XLogP1.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-6-methyloxan-2-yl]propan-2-one?
The IUPAC name of 1-[(2S,6S)-6-methyloxan-2-yl]propan-2-one (CID 10534920) is 1-[(2S,6S)-6-methyloxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,6S)-6-methyloxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(2S,6S)-6-methyloxan-2-yl]propan-2-one is CC(=O)C[C@@H]1CCC[C@H](C)O1.
What is the InChIKey of 1-[(2S,6S)-6-methyloxan-2-yl]propan-2-one?
The InChIKey is KSOVLVJECGRHSM-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(10)6-9-5-3-4-8(2)11-9/h8-9H,3-6H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of 1-[(2S,6S)-6-methyloxan-2-yl]propan-2-one?
1-[(2S,6S)-6-methyloxan-2-yl]propan-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-6-methyloxan-2-yl]propan-2-one is sourced from PubChem (CID 10534920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).