4-(4-ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one

C14H26O3 — CID 118070192

IUPAC4-(4-ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OC(C)CC(C)(C)OCC
InChIInChI=1S/C14H26O3/c1-8-12(15)14(6,7)17-11(3)10-13(4,5)16-9-2/h8,11H,1,9-10H2,2-7H3
InChIKeyLGCYZZFIBMIEKL-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.13
Rot. Bonds8

About 4-(4-ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one

4-(4-ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one (PubChem CID 118070192) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-(4-ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-(4-ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one
PubChem CID118070192
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name4-(4-ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OC(C)CC(C)(C)OCC
InChIInChI=1S/C14H26O3/c1-8-12(15)14(6,7)17-11(3)10-13(4,5)16-9-2/h8,11H,1,9-10H2,2-7H3
InChIKeyLGCYZZFIBMIEKL-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.13
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-(4-ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one?
The IUPAC name of 4-(4-ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one (CID 118070192) is 4-(4-ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-(4-ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one?
The canonical SMILES for 4-(4-ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one is C=CC(=O)C(C)(C)OC(C)CC(C)(C)OCC.
What is the InChIKey of 4-(4-ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one?
The InChIKey is LGCYZZFIBMIEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-8-12(15)14(6,7)17-11(3)10-13(4,5)16-9-2/h8,11H,1,9-10H2,2-7H3.
What are the key properties of 4-(4-ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one?
4-(4-ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one has a molecular weight of 242.36 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-4-methylpentan-2-yl)oxy-4-methylpent-1-en-3-one is sourced from PubChem (CID 118070192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).