6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one

C12H24O2 — CID 105125614

IUPAC6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one
SMILESCC(C)CCCC(=O)COC(C)(C)C
InChIInChI=1S/C12H24O2/c1-10(2)7-6-8-11(13)9-14-12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyKQHGUDUDRIVWSC-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.20
Rot. Bonds6

About 6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one

6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one (PubChem CID 105125614) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one.

Molecular Properties

Compound Name6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one
PubChem CID105125614
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one
SMILESCC(C)CCCC(=O)COC(C)(C)C
InChIInChI=1S/C12H24O2/c1-10(2)7-6-8-11(13)9-14-12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyKQHGUDUDRIVWSC-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
CID 163595845
1-hydroxy-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 57241276
(5R)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-5-propan-2-yloctane-2,6-dione
CID 163612806
2,16-dimethylheptadecan-6-one
CID 158111781
(5S)-5-fluoro-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
CID 163464651
1-hydroxy-8-methylnonan-4-one
CID 87402189
ethane;7-methyloctan-3-one
CID 142816942
2-methylundecan-6-one
CID 86122551
1-amino-3,3,10-trimethylundecan-6-one
CID 116574855
8-methyl-1-(methylamino)nonan-4-one
CID 116555639
ethyl 5-[(2-methylpropan-2-yl)oxy]-4-oxopentanoate
CID 103484901
tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
CID 172624569

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one?
The IUPAC name of 6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one (CID 105125614) is 6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one.
What is the SMILES notation for 6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one?
The canonical SMILES for 6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one is CC(C)CCCC(=O)COC(C)(C)C.
What is the InChIKey of 6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one?
The InChIKey is KQHGUDUDRIVWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-10(2)7-6-8-11(13)9-14-12(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one?
6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one has a molecular weight of 200.32 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[(2-methylpropan-2-yl)oxy]heptan-2-one is sourced from PubChem (CID 105125614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).