1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one

C9H16O2 — CID 66825054

IUPAC1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one
SMILESCC(=O)C[C@H]1C[C@@H](C)CCO1
InChIInChI=1S/C9H16O2/c1-7-3-4-11-9(5-7)6-8(2)10/h7,9H,3-6H2,1-2H3/t7-,9+/m0/s1
InChIKeyLBOQZBRHNXPXIY-IONNQARKSA-N
MW156.22 g/mol
LogP1.78
Rot. Bonds2

About 1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one

1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one (PubChem CID 66825054) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one
PubChem CID66825054
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one
SMILESCC(=O)C[C@H]1C[C@@H](C)CCO1
InChIInChI=1S/C9H16O2/c1-7-3-4-11-9(5-7)6-8(2)10/h7,9H,3-6H2,1-2H3/t7-,9+/m0/s1
InChIKeyLBOQZBRHNXPXIY-IONNQARKSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
2-Propanone, 1-(tetrahydro-4-methyl-2H-pyran-2-yl)-
CID 89285
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
2-(Propan-2-yl)oxan-4-one
CID 12338299
1-(Oxan-2-yl)propan-2-one
CID 13641706
Ethyl 2-acetylnonanoate
CID 98975
Ethyl 2-acetyldecanoate
CID 91163
2-(Oxan-2-yl)cyclohexan-1-one
CID 10655030
2-Cyclopropyloxan-4-one
CID 20569293
3-Methyl-1-(oxolan-2-yl)butan-2-one
CID 60798391
4-(Tetrahydro-2h-pyran-4-yl)butan-2-one
CID 62385340
1-(Oxan-3-yl)propan-1-one
CID 65331952

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one?
The IUPAC name of 1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one (CID 66825054) is 1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one is CC(=O)C[C@H]1C[C@@H](C)CCO1.
What is the InChIKey of 1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one?
The InChIKey is LBOQZBRHNXPXIY-IONNQARKSA-N. The full InChI is InChI=1S/C9H16O2/c1-7-3-4-11-9(5-7)6-8(2)10/h7,9H,3-6H2,1-2H3/t7-,9+/m0/s1.
What are the key properties of 1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one?
1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-methyloxan-2-yl]propan-2-one is sourced from PubChem (CID 66825054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).