2,2-dimethyl-1,1-di(propan-2-yloxy)pentan-3-one

C13H26O3 — CID 11322179

IUPAC2,2-dimethyl-1,1-di(propan-2-yloxy)pentan-3-one
SMILESCCC(=O)C(C)(C)C(OC(C)C)OC(C)C
InChIInChI=1S/C13H26O3/c1-8-11(14)13(6,7)12(15-9(2)3)16-10(4)5/h9-10,12H,8H2,1-7H3
InChIKeyWMBLASAVFBJTRI-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.17
Rot. Bonds7

About 2,2-dimethyl-1,1-di(propan-2-yloxy)pentan-3-one

2,2-dimethyl-1,1-di(propan-2-yloxy)pentan-3-one (PubChem CID 11322179) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2,2-dimethyl-1,1-di(propan-2-yloxy)pentan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-1,1-di(propan-2-yloxy)pentan-3-one
PubChem CID11322179
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name2,2-dimethyl-1,1-di(propan-2-yloxy)pentan-3-one
SMILESCCC(=O)C(C)(C)C(OC(C)C)OC(C)C
InChIInChI=1S/C13H26O3/c1-8-11(14)13(6,7)12(15-9(2)3)16-10(4)5/h9-10,12H,8H2,1-7H3
InChIKeyWMBLASAVFBJTRI-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,1-di(propan-2-yloxy)pentan-3-one?
The IUPAC name of 2,2-dimethyl-1,1-di(propan-2-yloxy)pentan-3-one (CID 11322179) is 2,2-dimethyl-1,1-di(propan-2-yloxy)pentan-3-one.
What is the SMILES notation for 2,2-dimethyl-1,1-di(propan-2-yloxy)pentan-3-one?
The canonical SMILES for 2,2-dimethyl-1,1-di(propan-2-yloxy)pentan-3-one is CCC(=O)C(C)(C)C(OC(C)C)OC(C)C.
What is the InChIKey of 2,2-dimethyl-1,1-di(propan-2-yloxy)pentan-3-one?
The InChIKey is WMBLASAVFBJTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-8-11(14)13(6,7)12(15-9(2)3)16-10(4)5/h9-10,12H,8H2,1-7H3.
What are the key properties of 2,2-dimethyl-1,1-di(propan-2-yloxy)pentan-3-one?
2,2-dimethyl-1,1-di(propan-2-yloxy)pentan-3-one has a molecular weight of 230.35 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,1-di(propan-2-yloxy)pentan-3-one is sourced from PubChem (CID 11322179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).