2-methyl-5-methylideneoct-2-en-4-one

C10H16O — CID 123326322

IUPAC2-methyl-5-methylideneoct-2-en-4-one
SMILESC=C(CCC)C(=O)C=C(C)C
InChIInChI=1S/C10H16O/c1-5-6-9(4)10(11)7-8(2)3/h7H,4-6H2,1-3H3
InChIKeyTWSISOSVOAZTPH-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.88
Rot. Bonds4

About 2-methyl-5-methylideneoct-2-en-4-one

2-methyl-5-methylideneoct-2-en-4-one (PubChem CID 123326322) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 2-methyl-5-methylideneoct-2-en-4-one.

Molecular Properties

Compound Name2-methyl-5-methylideneoct-2-en-4-one
PubChem CID123326322
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name2-methyl-5-methylideneoct-2-en-4-one
SMILESC=C(CCC)C(=O)C=C(C)C
InChIInChI=1S/C10H16O/c1-5-6-9(4)10(11)7-8(2)3/h7H,4-6H2,1-3H3
InChIKeyTWSISOSVOAZTPH-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.88
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-methyl-5-methylideneoct-2-en-4-one?
The IUPAC name of 2-methyl-5-methylideneoct-2-en-4-one (CID 123326322) is 2-methyl-5-methylideneoct-2-en-4-one.
What is the SMILES notation for 2-methyl-5-methylideneoct-2-en-4-one?
The canonical SMILES for 2-methyl-5-methylideneoct-2-en-4-one is C=C(CCC)C(=O)C=C(C)C.
What is the InChIKey of 2-methyl-5-methylideneoct-2-en-4-one?
The InChIKey is TWSISOSVOAZTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-5-6-9(4)10(11)7-8(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 2-methyl-5-methylideneoct-2-en-4-one?
2-methyl-5-methylideneoct-2-en-4-one has a molecular weight of 152.24 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylideneoct-2-en-4-one is sourced from PubChem (CID 123326322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).