2-methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one

C14H22O3 — CID 140688067

IUPAC2-methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one
SMILESC=CCC(=O)C(C)COCC(C)C(=O)CC=C
InChIInChI=1S/C14H22O3/c1-5-7-13(15)11(3)9-17-10-12(4)14(16)8-6-2/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyJWAIBGDWLUXLOK-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.57
Rot. Bonds10

About 2-methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one

2-methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one (PubChem CID 140688067) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one
PubChem CID140688067
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one
SMILESC=CCC(=O)C(C)COCC(C)C(=O)CC=C
InChIInChI=1S/C14H22O3/c1-5-7-13(15)11(3)9-17-10-12(4)14(16)8-6-2/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyJWAIBGDWLUXLOK-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-5-(2-methylhexoxy)pent-1-en-3-one
CID 20697913
3-(Methoxymethyl)hex-5-en-2-one
CID 58838622
2,2-Dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]hept-6-en-3-one
CID 89221748
Ethyl 4-methyl-3-oxohex-5-enoate
CID 89324901
2-Methyl-5-(3-methylbutoxy)pent-1-en-3-one
CID 90191301
2-Methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one
CID 90990711
(3R)-3-ethenyloxan-4-one
CID 130413548
1-(2,5-Dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one
CID 140688066
1-(2,3-Dihydrofuran-3-yl)-2-methylpropan-1-one
CID 141223605
2-Methyl-5-(2-methylpropoxy)hex-5-en-3-one
CID 149234302
2-Methyl-5-propan-2-yloxyhept-6-en-3-one
CID 170925700
1-Ethoxy-5-hexen-3-one
CID 12644184

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one?
The IUPAC name of 2-methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one (CID 140688067) is 2-methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one?
The canonical SMILES for 2-methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one is C=CCC(=O)C(C)COCC(C)C(=O)CC=C.
What is the InChIKey of 2-methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one?
The InChIKey is JWAIBGDWLUXLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-7-13(15)11(3)9-17-10-12(4)14(16)8-6-2/h5-6,11-12H,1-2,7-10H2,3-4H3.
What are the key properties of 2-methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one?
2-methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one has a molecular weight of 238.33 g/mol, XLogP of 2.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one is sourced from PubChem (CID 140688067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).