(E)-2,5,6-trimethylhept-4-en-3-one

C10H18O — CID 5370236

IUPAC(E)-2,5,6-trimethylhept-4-en-3-one
SMILESC/C(=C\C(=O)C(C)C)C(C)C
InChIInChI=1S/C10H18O/c1-7(2)9(5)6-10(11)8(3)4/h6-8H,1-5H3/b9-6+
InChIKeyBHUQHYIULGGWLZ-RMKNXTFCSA-N
MW154.25 g/mol
LogP2.81
Rot. Bonds3

About (E)-2,5,6-trimethylhept-4-en-3-one

(E)-2,5,6-trimethylhept-4-en-3-one (PubChem CID 5370236) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is (E)-2,5,6-trimethylhept-4-en-3-one.

Molecular Properties

Compound Name(E)-2,5,6-trimethylhept-4-en-3-one
PubChem CID5370236
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name(E)-2,5,6-trimethylhept-4-en-3-one
SMILESC/C(=C\C(=O)C(C)C)C(C)C
InChIInChI=1S/C10H18O/c1-7(2)9(5)6-10(11)8(3)4/h6-8H,1-5H3/b9-6+
InChIKeyBHUQHYIULGGWLZ-RMKNXTFCSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.81
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 (E)-2,5,6-trimethylhept-4-en-3-one?
The IUPAC name of (E)-2,5,6-trimethylhept-4-en-3-one (CID 5370236) is (E)-2,5,6-trimethylhept-4-en-3-one.
What is the SMILES notation for (E)-2,5,6-trimethylhept-4-en-3-one?
The canonical SMILES for (E)-2,5,6-trimethylhept-4-en-3-one is C/C(=C\C(=O)C(C)C)C(C)C.
What is the InChIKey of (E)-2,5,6-trimethylhept-4-en-3-one?
The InChIKey is BHUQHYIULGGWLZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H18O/c1-7(2)9(5)6-10(11)8(3)4/h6-8H,1-5H3/b9-6+.
What are the key properties of (E)-2,5,6-trimethylhept-4-en-3-one?
(E)-2,5,6-trimethylhept-4-en-3-one has a molecular weight of 154.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,5,6-trimethylhept-4-en-3-one is sourced from PubChem (CID 5370236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).