2,5-dimethylhex-1-en-3-one

C8H14O — CID 13485261

IUPAC2,5-dimethylhex-1-en-3-one
SMILESC=C(C)C(=O)CC(C)C
InChIInChI=1S/C8H14O/c1-6(2)5-8(9)7(3)4/h6H,3,5H2,1-2,4H3
InChIKeyTXQCOAWMUZRGDQ-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds3

About 2,5-dimethylhex-1-en-3-one

2,5-dimethylhex-1-en-3-one (PubChem CID 13485261) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 2,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name2,5-dimethylhex-1-en-3-one
PubChem CID13485261
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name2,5-dimethylhex-1-en-3-one
SMILESC=C(C)C(=O)CC(C)C
InChIInChI=1S/C8H14O/c1-6(2)5-8(9)7(3)4/h6H,3,5H2,1-2,4H3
InChIKeyTXQCOAWMUZRGDQ-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.18
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 2,5-dimethylhex-1-en-3-one?
The IUPAC name of 2,5-dimethylhex-1-en-3-one (CID 13485261) is 2,5-dimethylhex-1-en-3-one.
What is the SMILES notation for 2,5-dimethylhex-1-en-3-one?
The canonical SMILES for 2,5-dimethylhex-1-en-3-one is C=C(C)C(=O)CC(C)C.
What is the InChIKey of 2,5-dimethylhex-1-en-3-one?
The InChIKey is TXQCOAWMUZRGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-6(2)5-8(9)7(3)4/h6H,3,5H2,1-2,4H3.
What are the key properties of 2,5-dimethylhex-1-en-3-one?
2,5-dimethylhex-1-en-3-one has a molecular weight of 126.20 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 13485261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).