2-ethoxy-2-methylhept-6-en-3-one

C10H18O2 — CID 116710083

IUPAC2-ethoxy-2-methylhept-6-en-3-one
SMILESC=CCCC(=O)C(C)(C)OCC
InChIInChI=1S/C10H18O2/c1-5-7-8-9(11)10(3,4)12-6-2/h5H,1,6-8H2,2-4H3
InChIKeyLJHKRQPUMGYWEV-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds6

About 2-ethoxy-2-methylhept-6-en-3-one

2-ethoxy-2-methylhept-6-en-3-one (PubChem CID 116710083) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-ethoxy-2-methylhept-6-en-3-one.

Molecular Properties

Compound Name2-ethoxy-2-methylhept-6-en-3-one
PubChem CID116710083
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-ethoxy-2-methylhept-6-en-3-one
SMILESC=CCCC(=O)C(C)(C)OCC
InChIInChI=1S/C10H18O2/c1-5-7-8-9(11)10(3,4)12-6-2/h5H,1,6-8H2,2-4H3
InChIKeyLJHKRQPUMGYWEV-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-4-prop-2-enoxynona-1,8-dien-5-one
CID 10703591
1-[(2-Methylpropan-2-yl)oxy]hex-5-en-2-one
CID 58375741
9,9-Dimethyl-1-[(2-methylpropan-2-yl)oxy]dec-4-ene-2,7-dione
CID 58836499
2-Oxohex-5-enyl 2,4-dimethylpentanoate
CID 59942558
2,2-Dimethyl-4-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one
CID 89185632
4-Ethyl-2-methyl-4-pentoxyhex-1-en-3-one
CID 89188364
(3S)-4-methyl-3-pent-4-enoxypentan-2-one
CID 118175687
5-Methyl-4-(2-methylbut-3-enoxy)hexan-3-one
CID 123694573
2,4-Dimethyl-4-pentoxyhex-1-en-3-one
CID 174180015
1-Methoxy-4-methylhex-5-en-2-one
CID 62383245
1-Propoxyhex-5-en-2-one
CID 64315689
1-Propoxyhept-6-en-2-one
CID 64315690

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-methylhept-6-en-3-one?
The IUPAC name of 2-ethoxy-2-methylhept-6-en-3-one (CID 116710083) is 2-ethoxy-2-methylhept-6-en-3-one.
What is the SMILES notation for 2-ethoxy-2-methylhept-6-en-3-one?
The canonical SMILES for 2-ethoxy-2-methylhept-6-en-3-one is C=CCCC(=O)C(C)(C)OCC.
What is the InChIKey of 2-ethoxy-2-methylhept-6-en-3-one?
The InChIKey is LJHKRQPUMGYWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-7-8-9(11)10(3,4)12-6-2/h5H,1,6-8H2,2-4H3.
What are the key properties of 2-ethoxy-2-methylhept-6-en-3-one?
2-ethoxy-2-methylhept-6-en-3-one has a molecular weight of 170.25 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-methylhept-6-en-3-one is sourced from PubChem (CID 116710083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).