1-cyclohexa-1,3-dien-1-yl-2-methoxyethanone

C9H12O2 — CID 89384066

IUPAC1-cyclohexa-1,3-dien-1-yl-2-methoxyethanone
SMILESCOCC(=O)C1=CC=CCC1
InChIInChI=1S/C9H12O2/c1-11-7-9(10)8-5-3-2-4-6-8/h2-3,5H,4,6-7H2,1H3
InChIKeyDRGWDJOCOIVKRU-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.48
Rot. Bonds3

About 1-cyclohexa-1,3-dien-1-yl-2-methoxyethanone

1-cyclohexa-1,3-dien-1-yl-2-methoxyethanone (PubChem CID 89384066) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-2-methoxyethanone.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-2-methoxyethanone
PubChem CID89384066
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-cyclohexa-1,3-dien-1-yl-2-methoxyethanone
SMILESCOCC(=O)C1=CC=CCC1
InChIInChI=1S/C9H12O2/c1-11-7-9(10)8-5-3-2-4-6-8/h2-3,5H,4,6-7H2,1H3
InChIKeyDRGWDJOCOIVKRU-UHFFFAOYSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2-methoxyethanone?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2-methoxyethanone (CID 89384066) is 1-cyclohexa-1,3-dien-1-yl-2-methoxyethanone.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-2-methoxyethanone?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-2-methoxyethanone is COCC(=O)C1=CC=CCC1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-2-methoxyethanone?
The InChIKey is DRGWDJOCOIVKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-11-7-9(10)8-5-3-2-4-6-8/h2-3,5H,4,6-7H2,1H3.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-2-methoxyethanone?
1-cyclohexa-1,3-dien-1-yl-2-methoxyethanone has a molecular weight of 152.19 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-2-methoxyethanone is sourced from PubChem (CID 89384066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).