5-acetyl-2-methylcyclohept-4-en-1-one

C10H14O2 — CID 130027627

IUPAC5-acetyl-2-methylcyclohept-4-en-1-one
SMILESCC(=O)C1=CCC(C)C(=O)CC1
InChIInChI=1S/C10H14O2/c1-7-3-4-9(8(2)11)5-6-10(7)12/h4,7H,3,5-6H2,1-2H3
InChIKeyLRXNRCIFPDIOTA-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.89
Rot. Bonds1

About 5-acetyl-2-methylcyclohept-4-en-1-one

5-acetyl-2-methylcyclohept-4-en-1-one (PubChem CID 130027627) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 5-acetyl-2-methylcyclohept-4-en-1-one.

Molecular Properties

Compound Name5-acetyl-2-methylcyclohept-4-en-1-one
PubChem CID130027627
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name5-acetyl-2-methylcyclohept-4-en-1-one
SMILESCC(=O)C1=CCC(C)C(=O)CC1
InChIInChI=1S/C10H14O2/c1-7-3-4-9(8(2)11)5-6-10(7)12/h4,7H,3,5-6H2,1-2H3
InChIKeyLRXNRCIFPDIOTA-UHFFFAOYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-methylcyclohept-4-en-1-one?
The IUPAC name of 5-acetyl-2-methylcyclohept-4-en-1-one (CID 130027627) is 5-acetyl-2-methylcyclohept-4-en-1-one.
What is the SMILES notation for 5-acetyl-2-methylcyclohept-4-en-1-one?
The canonical SMILES for 5-acetyl-2-methylcyclohept-4-en-1-one is CC(=O)C1=CCC(C)C(=O)CC1.
What is the InChIKey of 5-acetyl-2-methylcyclohept-4-en-1-one?
The InChIKey is LRXNRCIFPDIOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-3-4-9(8(2)11)5-6-10(7)12/h4,7H,3,5-6H2,1-2H3.
What are the key properties of 5-acetyl-2-methylcyclohept-4-en-1-one?
5-acetyl-2-methylcyclohept-4-en-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-methylcyclohept-4-en-1-one is sourced from PubChem (CID 130027627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).