3-ethenoxy-5-methylhept-2-en-4-one

C10H16O2 — CID 91059970

IUPAC3-ethenoxy-5-methylhept-2-en-4-one
SMILESC=COC(=CC)C(=O)C(C)CC
InChIInChI=1S/C10H16O2/c1-5-8(4)10(11)9(6-2)12-7-3/h6-8H,3,5H2,1-2,4H3
InChIKeyXHKYRCWIYXFIPG-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.67
Rot. Bonds5

About 3-ethenoxy-5-methylhept-2-en-4-one

3-ethenoxy-5-methylhept-2-en-4-one (PubChem CID 91059970) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-ethenoxy-5-methylhept-2-en-4-one.

Molecular Properties

Compound Name3-ethenoxy-5-methylhept-2-en-4-one
PubChem CID91059970
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-ethenoxy-5-methylhept-2-en-4-one
SMILESC=COC(=CC)C(=O)C(C)CC
InChIInChI=1S/C10H16O2/c1-5-8(4)10(11)9(6-2)12-7-3/h6-8H,3,5H2,1-2,4H3
InChIKeyXHKYRCWIYXFIPG-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenoxy-5-methylhept-2-en-4-one?
The IUPAC name of 3-ethenoxy-5-methylhept-2-en-4-one (CID 91059970) is 3-ethenoxy-5-methylhept-2-en-4-one.
What is the SMILES notation for 3-ethenoxy-5-methylhept-2-en-4-one?
The canonical SMILES for 3-ethenoxy-5-methylhept-2-en-4-one is C=COC(=CC)C(=O)C(C)CC.
What is the InChIKey of 3-ethenoxy-5-methylhept-2-en-4-one?
The InChIKey is XHKYRCWIYXFIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-8(4)10(11)9(6-2)12-7-3/h6-8H,3,5H2,1-2,4H3.
What are the key properties of 3-ethenoxy-5-methylhept-2-en-4-one?
3-ethenoxy-5-methylhept-2-en-4-one has a molecular weight of 168.24 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenoxy-5-methylhept-2-en-4-one is sourced from PubChem (CID 91059970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).