1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one

C20H32O3 — CID 164986754

IUPAC1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one
SMILESCCCOCCOCCC(=O)Cc1ccc(CC(C)(C)C)cc1
InChIInChI=1S/C20H32O3/c1-5-11-22-13-14-23-12-10-19(21)15-17-6-8-18(9-7-17)16-20(2,3)4/h6-9H,5,10-16H2,1-4H3
InChIKeyDFLIPYKJDFUUHV-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.22
Rot. Bonds11

About 1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one

1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one (PubChem CID 164986754) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one
PubChem CID164986754
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one
SMILESCCCOCCOCCC(=O)Cc1ccc(CC(C)(C)C)cc1
InChIInChI=1S/C20H32O3/c1-5-11-22-13-14-23-12-10-19(21)15-17-6-8-18(9-7-17)16-20(2,3)4/h6-9H,5,10-16H2,1-4H3
InChIKeyDFLIPYKJDFUUHV-UHFFFAOYSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one?
The IUPAC name of 1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one (CID 164986754) is 1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one.
What is the SMILES notation for 1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one?
The canonical SMILES for 1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one is CCCOCCOCCC(=O)Cc1ccc(CC(C)(C)C)cc1.
What is the InChIKey of 1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one?
The InChIKey is DFLIPYKJDFUUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-5-11-22-13-14-23-12-10-19(21)15-17-6-8-18(9-7-17)16-20(2,3)4/h6-9H,5,10-16H2,1-4H3.
What are the key properties of 1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one?
1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one has a molecular weight of 320.47 g/mol, XLogP of 4.22, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one is sourced from PubChem (CID 164986754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).