3-ethyl-6-methylhept-2-en-4-one

C10H18O — CID 103447291

IUPAC3-ethyl-6-methylhept-2-en-4-one
SMILESCC=C(CC)C(=O)CC(C)C
InChIInChI=1S/C10H18O/c1-5-9(6-2)10(11)7-8(3)4/h5,8H,6-7H2,1-4H3
InChIKeyYKFBWXOWECVTMF-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.96
Rot. Bonds4

About 3-ethyl-6-methylhept-2-en-4-one

3-ethyl-6-methylhept-2-en-4-one (PubChem CID 103447291) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 3-ethyl-6-methylhept-2-en-4-one.

Molecular Properties

Compound Name3-ethyl-6-methylhept-2-en-4-one
PubChem CID103447291
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name3-ethyl-6-methylhept-2-en-4-one
SMILESCC=C(CC)C(=O)CC(C)C
InChIInChI=1S/C10H18O/c1-5-9(6-2)10(11)7-8(3)4/h5,8H,6-7H2,1-4H3
InChIKeyYKFBWXOWECVTMF-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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 3-ethyl-6-methylhept-2-en-4-one?
The IUPAC name of 3-ethyl-6-methylhept-2-en-4-one (CID 103447291) is 3-ethyl-6-methylhept-2-en-4-one.
What is the SMILES notation for 3-ethyl-6-methylhept-2-en-4-one?
The canonical SMILES for 3-ethyl-6-methylhept-2-en-4-one is CC=C(CC)C(=O)CC(C)C.
What is the InChIKey of 3-ethyl-6-methylhept-2-en-4-one?
The InChIKey is YKFBWXOWECVTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-5-9(6-2)10(11)7-8(3)4/h5,8H,6-7H2,1-4H3.
What are the key properties of 3-ethyl-6-methylhept-2-en-4-one?
3-ethyl-6-methylhept-2-en-4-one has a molecular weight of 154.25 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methylhept-2-en-4-one is sourced from PubChem (CID 103447291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).