4-methyl-4-[2-methyl-2-(2-methylpentan-2-yloxy)propoxy]pent-1-en-3-one

C16H30O3 — CID 139387569

IUPAC4-methyl-4-[2-methyl-2-(2-methylpentan-2-yloxy)propoxy]pent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCC(C)(C)OC(C)(C)CCC
InChIInChI=1S/C16H30O3/c1-9-11-14(3,4)19-15(5,6)12-18-16(7,8)13(17)10-2/h10H,2,9,11-12H2,1,3-8H3
InChIKeyNVONMARFTYFZGJ-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.91
Rot. Bonds9

About 4-methyl-4-[2-methyl-2-(2-methylpentan-2-yloxy)propoxy]pent-1-en-3-one

4-methyl-4-[2-methyl-2-(2-methylpentan-2-yloxy)propoxy]pent-1-en-3-one (PubChem CID 139387569) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 4-methyl-4-[2-methyl-2-(2-methylpentan-2-yloxy)propoxy]pent-1-en-3-one.

Molecular Properties

Compound Name4-methyl-4-[2-methyl-2-(2-methylpentan-2-yloxy)propoxy]pent-1-en-3-one
PubChem CID139387569
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name4-methyl-4-[2-methyl-2-(2-methylpentan-2-yloxy)propoxy]pent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCC(C)(C)OC(C)(C)CCC
InChIInChI=1S/C16H30O3/c1-9-11-14(3,4)19-15(5,6)12-18-16(7,8)13(17)10-2/h10H,2,9,11-12H2,1,3-8H3
InChIKeyNVONMARFTYFZGJ-UHFFFAOYSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.91
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-methyl-4-[2-methyl-2-(2-methylpentan-2-yloxy)propoxy]pent-1-en-3-one?
The IUPAC name of 4-methyl-4-[2-methyl-2-(2-methylpentan-2-yloxy)propoxy]pent-1-en-3-one (CID 139387569) is 4-methyl-4-[2-methyl-2-(2-methylpentan-2-yloxy)propoxy]pent-1-en-3-one.
What is the SMILES notation for 4-methyl-4-[2-methyl-2-(2-methylpentan-2-yloxy)propoxy]pent-1-en-3-one?
The canonical SMILES for 4-methyl-4-[2-methyl-2-(2-methylpentan-2-yloxy)propoxy]pent-1-en-3-one is C=CC(=O)C(C)(C)OCC(C)(C)OC(C)(C)CCC.
What is the InChIKey of 4-methyl-4-[2-methyl-2-(2-methylpentan-2-yloxy)propoxy]pent-1-en-3-one?
The InChIKey is NVONMARFTYFZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-9-11-14(3,4)19-15(5,6)12-18-16(7,8)13(17)10-2/h10H,2,9,11-12H2,1,3-8H3.
What are the key properties of 4-methyl-4-[2-methyl-2-(2-methylpentan-2-yloxy)propoxy]pent-1-en-3-one?
4-methyl-4-[2-methyl-2-(2-methylpentan-2-yloxy)propoxy]pent-1-en-3-one has a molecular weight of 270.41 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-methyl-2-(2-methylpentan-2-yloxy)propoxy]pent-1-en-3-one is sourced from PubChem (CID 139387569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).