1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone

C14H18O2 — CID 143948626

IUPAC1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone
SMILESC=C(C)COC1=CCC=C(C)C=C1C(C)=O
InChIInChI=1S/C14H18O2/c1-10(2)9-16-14-7-5-6-11(3)8-13(14)12(4)15/h6-8H,1,5,9H2,2-4H3
InChIKeyAPIILQKRSGVRQM-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.33
Rot. Bonds4

About 1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone

1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone (PubChem CID 143948626) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone
PubChem CID143948626
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone
SMILESC=C(C)COC1=CCC=C(C)C=C1C(C)=O
InChIInChI=1S/C14H18O2/c1-10(2)9-16-14-7-5-6-11(3)8-13(14)12(4)15/h6-8H,1,5,9H2,2-4H3
InChIKeyAPIILQKRSGVRQM-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone with MolForge

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Related Compounds

ethyl (2Z)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate
CID 11243235
Chromen-5(2h)-one
CID 138986898
2-Fluoro-3,7-bis(methoxymethyl)cyclohepta-2,4,6-trien-1-one
CID 101618176
(E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one
CID 143263376
3,5,7-Trimethyl-2-prop-2-enoxycyclohepta-2,4,6-trien-1-one
CID 12950342
5-Methoxymethylcyclopentadienone
CID 129817684
2-Butoxymethyl quinone
CID 129825612
2-Ethoxymethyl quinone
CID 129825712
3,6,7-trimethyl-1H-isochromene-5,8-dione
CID 134867323
(E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate
CID 138967151
2-Methoxy-3,7-bis(methoxymethyl)cyclohepta-2,4,6-trien-1-one
CID 101618180
4-Butoxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
CID 17970147

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone?
The IUPAC name of 1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone (CID 143948626) is 1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone.
What is the SMILES notation for 1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone?
The canonical SMILES for 1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone is C=C(C)COC1=CCC=C(C)C=C1C(C)=O.
What is the InChIKey of 1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone?
The InChIKey is APIILQKRSGVRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-10(2)9-16-14-7-5-6-11(3)8-13(14)12(4)15/h6-8H,1,5,9H2,2-4H3.
What are the key properties of 1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone?
1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone has a molecular weight of 218.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone is sourced from PubChem (CID 143948626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).