5-ethyl-4-methylhept-4-en-3-one

C10H18O — CID 543221

IUPAC5-ethyl-4-methylhept-4-en-3-one
SMILESCCC(=O)C(C)=C(CC)CC
InChIInChI=1S/C10H18O/c1-5-9(6-2)8(4)10(11)7-3/h5-7H2,1-4H3
InChIKeyIDPSLUYWEQFHAM-UHFFFAOYSA-N
MW154.25 g/mol
LogP3.10
Rot. Bonds4

About 5-ethyl-4-methylhept-4-en-3-one

5-ethyl-4-methylhept-4-en-3-one (PubChem CID 543221) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 5-ethyl-4-methylhept-4-en-3-one.

Molecular Properties

Compound Name5-ethyl-4-methylhept-4-en-3-one
PubChem CID543221
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name5-ethyl-4-methylhept-4-en-3-one
SMILESCCC(=O)C(C)=C(CC)CC
InChIInChI=1S/C10H18O/c1-5-9(6-2)8(4)10(11)7-3/h5-7H2,1-4H3
InChIKeyIDPSLUYWEQFHAM-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 53.10
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 5-ethyl-4-methylhept-4-en-3-one?
The IUPAC name of 5-ethyl-4-methylhept-4-en-3-one (CID 543221) is 5-ethyl-4-methylhept-4-en-3-one.
What is the SMILES notation for 5-ethyl-4-methylhept-4-en-3-one?
The canonical SMILES for 5-ethyl-4-methylhept-4-en-3-one is CCC(=O)C(C)=C(CC)CC.
What is the InChIKey of 5-ethyl-4-methylhept-4-en-3-one?
The InChIKey is IDPSLUYWEQFHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-5-9(6-2)8(4)10(11)7-3/h5-7H2,1-4H3.
What are the key properties of 5-ethyl-4-methylhept-4-en-3-one?
5-ethyl-4-methylhept-4-en-3-one has a molecular weight of 154.25 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-methylhept-4-en-3-one is sourced from PubChem (CID 543221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).