(2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one

C10H14O2 — CID 93498818

IUPAC(2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one
SMILESCC(=O)[C@@H]1C(=O)CCC=C[C@H]1C
InChIInChI=1S/C10H14O2/c1-7-5-3-4-6-9(12)10(7)8(2)11/h3,5,7,10H,4,6H2,1-2H3/t7-,10-/m1/s1
InChIKeyZNUQBVMQPADNQM-GMSGAONNSA-N
MW166.22 g/mol
LogP1.75
Rot. Bonds1

About (2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one

(2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one (PubChem CID 93498818) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one.

Molecular Properties

Compound Name(2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one
PubChem CID93498818
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one
SMILESCC(=O)[C@@H]1C(=O)CCC=C[C@H]1C
InChIInChI=1S/C10H14O2/c1-7-5-3-4-6-9(12)10(7)8(2)11/h3,5,7,10H,4,6H2,1-2H3/t7-,10-/m1/s1
InChIKeyZNUQBVMQPADNQM-GMSGAONNSA-N
XLogP1.75
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 ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one?
The IUPAC name of (2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one (CID 93498818) is (2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one.
What is the SMILES notation for (2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one?
The canonical SMILES for (2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one is CC(=O)[C@@H]1C(=O)CCC=C[C@H]1C.
What is the InChIKey of (2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one?
The InChIKey is ZNUQBVMQPADNQM-GMSGAONNSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-5-3-4-6-9(12)10(7)8(2)11/h3,5,7,10H,4,6H2,1-2H3/t7-,10-/m1/s1.
What are the key properties of (2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one?
(2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one is sourced from PubChem (CID 93498818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).