1-(4-methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone

C12H18O2 — CID 144788944

IUPAC1-(4-methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone
SMILESCOC1=CC=C(C(C)=O)C(C)CC1C
InChIInChI=1S/C12H18O2/c1-8-7-9(2)12(14-4)6-5-11(8)10(3)13/h5-6,8-9H,7H2,1-4H3
InChIKeyMSLKTBGKBAKFST-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.71
Rot. Bonds2

About 1-(4-methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone

1-(4-methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone (PubChem CID 144788944) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(4-methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone
PubChem CID144788944
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(4-methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone
SMILESCOC1=CC=C(C(C)=O)C(C)CC1C
InChIInChI=1S/C12H18O2/c1-8-7-9(2)12(14-4)6-5-11(8)10(3)13/h5-6,8-9H,7H2,1-4H3
InChIKeyMSLKTBGKBAKFST-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(4-methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone (CID 144788944) is 1-(4-methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone is COC1=CC=C(C(C)=O)C(C)CC1C.
What is the InChIKey of 1-(4-methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone?
The InChIKey is MSLKTBGKBAKFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8-7-9(2)12(14-4)6-5-11(8)10(3)13/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 1-(4-methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone?
1-(4-methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone has a molecular weight of 194.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-5,7-dimethylcyclohepta-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 144788944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).