1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one

C11H14O2 — CID 143595681

IUPAC1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one
SMILESCOC1=CC=C(CC(C)=O)CC=C1
InChIInChI=1S/C11H14O2/c1-9(12)8-10-4-3-5-11(13-2)7-6-10/h3,5-7H,4,8H2,1-2H3
InChIKeyJWFHLXKSFCHNFG-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.38
Rot. Bonds3

About 1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one

1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one (PubChem CID 143595681) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one
PubChem CID143595681
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one
SMILESCOC1=CC=C(CC(C)=O)CC=C1
InChIInChI=1S/C11H14O2/c1-9(12)8-10-4-3-5-11(13-2)7-6-10/h3,5-7H,4,8H2,1-2H3
InChIKeyJWFHLXKSFCHNFG-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one?
The IUPAC name of 1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one (CID 143595681) is 1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one.
What is the SMILES notation for 1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one?
The canonical SMILES for 1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one is COC1=CC=C(CC(C)=O)CC=C1.
What is the InChIKey of 1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one?
The InChIKey is JWFHLXKSFCHNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-9(12)8-10-4-3-5-11(13-2)7-6-10/h3,5-7H,4,8H2,1-2H3.
What are the key properties of 1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one?
1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one has a molecular weight of 178.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxycyclohepta-1,3,5-trien-1-yl)propan-2-one is sourced from PubChem (CID 143595681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).