2-ethoxy-2,5-dimethylhex-4-en-3-one

C10H18O2 — CID 116710178

IUPAC2-ethoxy-2,5-dimethylhex-4-en-3-one
SMILESCCOC(C)(C)C(=O)C=C(C)C
InChIInChI=1S/C10H18O2/c1-6-12-10(4,5)9(11)7-8(2)3/h7H,6H2,1-5H3
InChIKeyYXNLDIROTHROIU-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds4

About 2-ethoxy-2,5-dimethylhex-4-en-3-one

2-ethoxy-2,5-dimethylhex-4-en-3-one (PubChem CID 116710178) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-ethoxy-2,5-dimethylhex-4-en-3-one.

Molecular Properties

Compound Name2-ethoxy-2,5-dimethylhex-4-en-3-one
PubChem CID116710178
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-ethoxy-2,5-dimethylhex-4-en-3-one
SMILESCCOC(C)(C)C(=O)C=C(C)C
InChIInChI=1S/C10H18O2/c1-6-12-10(4,5)9(11)7-8(2)3/h7H,6H2,1-5H3
InChIKeyYXNLDIROTHROIU-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethoxy-2,5-dimethylhex-4-en-3-one?
The IUPAC name of 2-ethoxy-2,5-dimethylhex-4-en-3-one (CID 116710178) is 2-ethoxy-2,5-dimethylhex-4-en-3-one.
What is the SMILES notation for 2-ethoxy-2,5-dimethylhex-4-en-3-one?
The canonical SMILES for 2-ethoxy-2,5-dimethylhex-4-en-3-one is CCOC(C)(C)C(=O)C=C(C)C.
What is the InChIKey of 2-ethoxy-2,5-dimethylhex-4-en-3-one?
The InChIKey is YXNLDIROTHROIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-12-10(4,5)9(11)7-8(2)3/h7H,6H2,1-5H3.
What are the key properties of 2-ethoxy-2,5-dimethylhex-4-en-3-one?
2-ethoxy-2,5-dimethylhex-4-en-3-one has a molecular weight of 170.25 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2,5-dimethylhex-4-en-3-one is sourced from PubChem (CID 116710178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).