4-ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one

C17H32O3 — CID 89071318

IUPAC4-ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)C(CC)(CC)OCCC(CC)(CC)OC
InChIInChI=1S/C17H32O3/c1-8-16(9-2,19-7)12-13-20-17(10-3,11-4)15(18)14(5)6/h5,8-13H2,1-4,6-7H3
InChIKeyXYYAAHMTULOKLK-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.30
Rot. Bonds11

About 4-ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one

4-ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one (PubChem CID 89071318) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 4-ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one.

Molecular Properties

Compound Name4-ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one
PubChem CID89071318
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name4-ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)C(CC)(CC)OCCC(CC)(CC)OC
InChIInChI=1S/C17H32O3/c1-8-16(9-2,19-7)12-13-20-17(10-3,11-4)15(18)14(5)6/h5,8-13H2,1-4,6-7H3
InChIKeyXYYAAHMTULOKLK-UHFFFAOYSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one?
The IUPAC name of 4-ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one (CID 89071318) is 4-ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one.
What is the SMILES notation for 4-ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one?
The canonical SMILES for 4-ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one is C=C(C)C(=O)C(CC)(CC)OCCC(CC)(CC)OC.
What is the InChIKey of 4-ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one?
The InChIKey is XYYAAHMTULOKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-8-16(9-2,19-7)12-13-20-17(10-3,11-4)15(18)14(5)6/h5,8-13H2,1-4,6-7H3.
What are the key properties of 4-ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one?
4-ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one has a molecular weight of 284.44 g/mol, XLogP of 4.30, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one is sourced from PubChem (CID 89071318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).