3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one

C14H22O2 — CID 146683516

IUPAC3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one
SMILESCC[C@H](C)C[C@H](C)c1oc(C)cc(=O)c1C
InChIInChI=1S/C14H22O2/c1-6-9(2)7-10(3)14-12(5)13(15)8-11(4)16-14/h8-10H,6-7H2,1-5H3/t9-,10-/m0/s1
InChIKeyVYQBNTAGDJBPQX-UWVGGRQHSA-N
MW222.33 g/mol
LogP3.80
Rot. Bonds4

About 3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one

3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one (PubChem CID 146683516) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one
PubChem CID146683516
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one
SMILESCC[C@H](C)C[C@H](C)c1oc(C)cc(=O)c1C
InChIInChI=1S/C14H22O2/c1-6-9(2)7-10(3)14-12(5)13(15)8-11(4)16-14/h8-10H,6-7H2,1-5H3/t9-,10-/m0/s1
InChIKeyVYQBNTAGDJBPQX-UWVGGRQHSA-N
XLogP3.80
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one?
The IUPAC name of 3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one (CID 146683516) is 3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one.
What is the SMILES notation for 3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one?
The canonical SMILES for 3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one is CC[C@H](C)C[C@H](C)c1oc(C)cc(=O)c1C.
What is the InChIKey of 3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one?
The InChIKey is VYQBNTAGDJBPQX-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H22O2/c1-6-9(2)7-10(3)14-12(5)13(15)8-11(4)16-14/h8-10H,6-7H2,1-5H3/t9-,10-/m0/s1.
What are the key properties of 3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one?
3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one has a molecular weight of 222.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one is sourced from PubChem (CID 146683516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).