(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one

C13H24O2 — CID 157052916

IUPAC(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one
SMILESC=CCCCC(=O)[C@@H](C)COC(C)(C)C
InChIInChI=1S/C13H24O2/c1-6-7-8-9-12(14)11(2)10-15-13(3,4)5/h6,11H,1,7-10H2,2-5H3/t11-/m0/s1
InChIKeyAAKMKUOQNHXMFE-NSHDSACASA-N
MW212.33 g/mol
LogP3.36
Rot. Bonds7

About (2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one

(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one (PubChem CID 157052916) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one.

Molecular Properties

Compound Name(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one
PubChem CID157052916
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one
SMILESC=CCCCC(=O)[C@@H](C)COC(C)(C)C
InChIInChI=1S/C13H24O2/c1-6-7-8-9-12(14)11(2)10-15-13(3,4)5/h6,11H,1,7-10H2,2-5H3/t11-/m0/s1
InChIKeyAAKMKUOQNHXMFE-NSHDSACASA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1-(5,5-Dimethyloxolan-3-yl)but-3-en-1-one
CID 23384679
3-(3-Methoxypropyl)hept-6-en-2-one
CID 58003235
1-[(3R)-5,5-dimethyloxolan-3-yl]but-3-en-1-one
CID 59911222
1-(Oxan-3-yl)hex-5-en-1-one
CID 65332012
3-(pent-4-en-1-yl)tetrahydro-4H-pyran-4-one
CID 66579569
2-Methyl-5-(2-propan-2-yloxyethyl)oct-7-en-3-one
CID 89105354
2,2-Dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]oct-7-en-3-one
CID 89105367
(2R)-2-ethenyl-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
CID 89529597
2-Methyl-5-propan-2-yloxynon-8-en-3-one
CID 170925699
1-(2,3-Dihydrofuran-3-yl)pentan-1-one
CID 10511067

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one?
The IUPAC name of (2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one (CID 157052916) is (2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one.
What is the SMILES notation for (2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one?
The canonical SMILES for (2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one is C=CCCCC(=O)[C@@H](C)COC(C)(C)C.
What is the InChIKey of (2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one?
The InChIKey is AAKMKUOQNHXMFE-NSHDSACASA-N. The full InChI is InChI=1S/C13H24O2/c1-6-7-8-9-12(14)11(2)10-15-13(3,4)5/h6,11H,1,7-10H2,2-5H3/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one?
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one has a molecular weight of 212.33 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one is sourced from PubChem (CID 157052916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).