5-(6-methyloxan-3-yl)hexan-2-one

C12H22O2 — CID 67600492

IUPAC5-(6-methyloxan-3-yl)hexan-2-one
SMILESCC(=O)CCC(C)C1CCC(C)OC1
InChIInChI=1S/C12H22O2/c1-9(4-5-10(2)13)12-7-6-11(3)14-8-12/h9,11-12H,4-8H2,1-3H3
InChIKeyTWWAJUYAQNMSTO-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.81
Rot. Bonds4

About 5-(6-methyloxan-3-yl)hexan-2-one

5-(6-methyloxan-3-yl)hexan-2-one (PubChem CID 67600492) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-(6-methyloxan-3-yl)hexan-2-one.

Molecular Properties

Compound Name5-(6-methyloxan-3-yl)hexan-2-one
PubChem CID67600492
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name5-(6-methyloxan-3-yl)hexan-2-one
SMILESCC(=O)CCC(C)C1CCC(C)OC1
InChIInChI=1S/C12H22O2/c1-9(4-5-10(2)13)12-7-6-11(3)14-8-12/h9,11-12H,4-8H2,1-3H3
InChIKeyTWWAJUYAQNMSTO-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-fluoro-4-methylcyclohexyl)hexan-2-one
CID 166775882
butanedioic acid;2-methyloxirane
CID 87390185
methyl 4-cyclohexylpentanoate
CID 174916606
4-[4-(2-methylpropyl)cyclohexyl]butan-2-one
CID 167520283
1-(6-methyloxan-3-yl)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-1-one
CID 155468875
bis[3-(4-methylcyclohexyl)butyl] butanedioate
CID 69428277
(5S)-5-hydroxyhexan-2-one
CID 11491928
4-(5-oxohexan-2-yl)cyclohex-2-en-1-one
CID 123181960
cyclopropane;2-cyclopropylpropanal;2-methyloxirane
CID 174820303
5-(methylamino)-5-(oxan-4-yl)pentan-2-one
CID 116956247
azane;carbonic acid;2-methyloxirane
CID 174941118
butan-2-ol;2-methyloxirane
CID 161079441

Frequently Asked Questions

What is the IUPAC name of 5-(6-methyloxan-3-yl)hexan-2-one?
The IUPAC name of 5-(6-methyloxan-3-yl)hexan-2-one (CID 67600492) is 5-(6-methyloxan-3-yl)hexan-2-one.
What is the SMILES notation for 5-(6-methyloxan-3-yl)hexan-2-one?
The canonical SMILES for 5-(6-methyloxan-3-yl)hexan-2-one is CC(=O)CCC(C)C1CCC(C)OC1.
What is the InChIKey of 5-(6-methyloxan-3-yl)hexan-2-one?
The InChIKey is TWWAJUYAQNMSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(4-5-10(2)13)12-7-6-11(3)14-8-12/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 5-(6-methyloxan-3-yl)hexan-2-one?
5-(6-methyloxan-3-yl)hexan-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methyloxan-3-yl)hexan-2-one is sourced from PubChem (CID 67600492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).