4-methoxy-4-methylcyclohexa-2,5-dien-1-one

C8H10O2 — CID 687255

IUPAC4-methoxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCOC1(C)C=CC(=O)C=C1
InChIInChI=1S/C8H10O2/c1-8(10-2)5-3-7(9)4-6-8/h3-6H,1-2H3
InChIKeyKLPBMXVBHBKEDA-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.09
Rot. Bonds1

About 4-methoxy-4-methylcyclohexa-2,5-dien-1-one

4-methoxy-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 687255) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 4-methoxy-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-methoxy-4-methylcyclohexa-2,5-dien-1-one
PubChem CID687255
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name4-methoxy-4-methylcyclohexa-2,5-dien-1-one
SMILESCOC1(C)C=CC(=O)C=C1
InChIInChI=1S/C8H10O2/c1-8(10-2)5-3-7(9)4-6-8/h3-6H,1-2H3
InChIKeyKLPBMXVBHBKEDA-UHFFFAOYSA-N
XLogP1.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-methoxy-4-methylcyclohexa-2,5-dien-1-one (CID 687255) is 4-methoxy-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-methoxy-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-methoxy-4-methylcyclohexa-2,5-dien-1-one is COC1(C)C=CC(=O)C=C1.
What is the InChIKey of 4-methoxy-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is KLPBMXVBHBKEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-8(10-2)5-3-7(9)4-6-8/h3-6H,1-2H3.
What are the key properties of 4-methoxy-4-methylcyclohexa-2,5-dien-1-one?
4-methoxy-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 138.17 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 687255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).