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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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).