1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone

C9H12O2 — CID 14220097

IUPAC1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=CC=C(C(C)=O)CC1
InChIInChI=1S/C9H12O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3,5H,4,6H2,1-2H3
InChIKeyDSCLRHJJTSVADY-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.83
Rot. Bonds2

About 1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone

1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 14220097) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone
PubChem CID14220097
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCOC1=CC=C(C(C)=O)CC1
InChIInChI=1S/C9H12O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3,5H,4,6H2,1-2H3
InChIKeyDSCLRHJJTSVADY-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone (CID 14220097) is 1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone is COC1=CC=C(C(C)=O)CC1.
What is the InChIKey of 1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is DSCLRHJJTSVADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3,5H,4,6H2,1-2H3.
What are the key properties of 1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone?
1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 152.19 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxycyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 14220097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).