1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanone

C10H12O2 — CID 89490435

IUPAC1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanone
SMILESCOC1=CCC=C(C(C)=O)C=C1
InChIInChI=1S/C10H12O2/c1-8(11)9-4-3-5-10(12-2)7-6-9/h4-7H,3H2,1-2H3
InChIKeyYTFUQOLISCYEKU-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.99
Rot. Bonds2

About 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanone

1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanone (PubChem CID 89490435) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanone
PubChem CID89490435
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanone
SMILESCOC1=CCC=C(C(C)=O)C=C1
InChIInChI=1S/C10H12O2/c1-8(11)9-4-3-5-10(12-2)7-6-9/h4-7H,3H2,1-2H3
InChIKeyYTFUQOLISCYEKU-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanone?
The IUPAC name of 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanone (CID 89490435) is 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanone.
What is the SMILES notation for 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanone?
The canonical SMILES for 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanone is COC1=CCC=C(C(C)=O)C=C1.
What is the InChIKey of 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanone?
The InChIKey is YTFUQOLISCYEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-8(11)9-4-3-5-10(12-2)7-6-9/h4-7H,3H2,1-2H3.
What are the key properties of 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanone?
1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanone has a molecular weight of 164.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)ethanone is sourced from PubChem (CID 89490435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).