2-methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one

C11H12O2 — CID 14948662

IUPAC2-methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one
SMILESC=C(C)c1ccccc(=O)c1OC
InChIInChI=1S/C11H12O2/c1-8(2)9-6-4-5-7-10(12)11(9)13-3/h4-7H,1H2,2-3H3
InChIKeyZQWJYJGIKWVYGG-UHFFFAOYSA-N
MW176.21 g/mol
LogP2.09
Rot. Bonds2

About 2-methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one

2-methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 14948662) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 2-methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID14948662
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name2-methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one
SMILESC=C(C)c1ccccc(=O)c1OC
InChIInChI=1S/C11H12O2/c1-8(2)9-6-4-5-7-10(12)11(9)13-3/h4-7H,1H2,2-3H3
InChIKeyZQWJYJGIKWVYGG-UHFFFAOYSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methoxy-5-methyl-1,4-benzoquinone
CID 11958
2-Methoxy-6-Methyl-1,4-Benzoquinone
CID 101355
2-Methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 12542182
2-Hydroxy-4-(1-methylethenyl)-2,4,6-cycloheptatrien-1-one
CID 188981
2-Methoxy-2,4,6-cycloheptatrien-1-one
CID 16546
2-Hydroxy-3-(Prop-1-En-2-Yl)cyclohepta-2,4,6-Trien-1-One
CID 2808275
2,3,5-Trimethoxy-6-(1-Propenyl)-2,5-Cyclohexadiene-1,4-Dione
CID 10868332
Sodium hinokitiol
CID 71587018
2,4,6-Cycloheptatrien-1-one, 2-(acetyloxy)-4-(1-methylethyl)-
CID 9942488
2,4,6-Cycloheptatrien-1-one, 2-methoxy-4-(1-methylethyl)-
CID 10397353
2-Methoxy-3-methyl-1,4-benzoquinone
CID 10931620
2-Methoxy-4-allylidene-2,5-cyclohexadiene-1-one
CID 71448980

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one (CID 14948662) is 2-methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one is C=C(C)c1ccccc(=O)c1OC.
What is the InChIKey of 2-methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is ZQWJYJGIKWVYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-8(2)9-6-4-5-7-10(12)11(9)13-3/h4-7H,1H2,2-3H3.
What are the key properties of 2-methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one?
2-methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 176.21 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 14948662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).