2,2,5-trimethylhex-4-en-3-one

C9H16O — CID 12714426

IUPAC2,2,5-trimethylhex-4-en-3-one
SMILESCC(C)=CC(=O)C(C)(C)C
InChIInChI=1S/C9H16O/c1-7(2)6-8(10)9(3,4)5/h6H,1-5H3
InChIKeyOAGTWOAEPNSOJA-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds1

About 2,2,5-trimethylhex-4-en-3-one

2,2,5-trimethylhex-4-en-3-one (PubChem CID 12714426) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 2,2,5-trimethylhex-4-en-3-one.

Molecular Properties

Compound Name2,2,5-trimethylhex-4-en-3-one
PubChem CID12714426
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name2,2,5-trimethylhex-4-en-3-one
SMILESCC(C)=CC(=O)C(C)(C)C
InChIInChI=1S/C9H16O/c1-7(2)6-8(10)9(3,4)5/h6H,1-5H3
InChIKeyOAGTWOAEPNSOJA-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethylhex-4-en-3-one?
The IUPAC name of 2,2,5-trimethylhex-4-en-3-one (CID 12714426) is 2,2,5-trimethylhex-4-en-3-one.
What is the SMILES notation for 2,2,5-trimethylhex-4-en-3-one?
The canonical SMILES for 2,2,5-trimethylhex-4-en-3-one is CC(C)=CC(=O)C(C)(C)C.
What is the InChIKey of 2,2,5-trimethylhex-4-en-3-one?
The InChIKey is OAGTWOAEPNSOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-7(2)6-8(10)9(3,4)5/h6H,1-5H3.
What are the key properties of 2,2,5-trimethylhex-4-en-3-one?
2,2,5-trimethylhex-4-en-3-one has a molecular weight of 140.23 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethylhex-4-en-3-one is sourced from PubChem (CID 12714426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).