4-ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one

C15H28O2 — CID 88870341

IUPAC4-ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one
SMILESC=C(C)C(=O)C(CC)(CC)OCCC(C)CC
InChIInChI=1S/C15H28O2/c1-7-13(6)10-11-17-15(8-2,9-3)14(16)12(4)5/h13H,4,7-11H2,1-3,5-6H3
InChIKeyCPHWFWXLVHUFPB-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.14
Rot. Bonds9

About 4-ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one

4-ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one (PubChem CID 88870341) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 4-ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one
PubChem CID88870341
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name4-ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one
SMILESC=C(C)C(=O)C(CC)(CC)OCCC(C)CC
InChIInChI=1S/C15H28O2/c1-7-13(6)10-11-17-15(8-2,9-3)14(16)12(4)5/h13H,4,7-11H2,1-3,5-6H3
InChIKeyCPHWFWXLVHUFPB-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.14
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 4-ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one?
The IUPAC name of 4-ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one (CID 88870341) is 4-ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one?
The canonical SMILES for 4-ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one is C=C(C)C(=O)C(CC)(CC)OCCC(C)CC.
What is the InChIKey of 4-ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one?
The InChIKey is CPHWFWXLVHUFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-7-13(6)10-11-17-15(8-2,9-3)14(16)12(4)5/h13H,4,7-11H2,1-3,5-6H3.
What are the key properties of 4-ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one?
4-ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one has a molecular weight of 240.39 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one is sourced from PubChem (CID 88870341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).