5-(3,4-Dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one

C18H28O3 — CID 126752163

IUPAC5-(3,4-dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one
SMILESCCCOCCOCC(=O)CCCC1=CC(=C(C=C1)C)C
InChIInChI=1S/C18H28O3/c1-4-10-20-11-12-21-14-18(19)7-5-6-17-9-8-15(2)16(3)13-17/h8-9,13H,4-7,10-12,14H2,1-3H3
InChIKeyIVKQDXLIZHJLTP-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.60
Rot. Bonds11

About 5-(3,4-Dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one

5-(3,4-Dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one (PubChem CID 126752163) has the molecular formula C18H28O3 and a molecular weight of 292.40 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one.

Molecular Properties

Compound Name5-(3,4-Dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one
PubChem CID126752163
Molecular FormulaC18H28O3
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name5-(3,4-dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one
SMILESCCCOCCOCC(=O)CCCC1=CC(=C(C=C1)C)C
InChIInChI=1S/C18H28O3/c1-4-10-20-11-12-21-14-18(19)7-5-6-17-9-8-15(2)16(3)13-17/h8-9,13H,4-7,10-12,14H2,1-3H3
InChIKeyIVKQDXLIZHJLTP-UHFFFAOYSA-N
XLogP3.60
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity278

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.60
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 5-(3,4-Dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one?
The IUPAC name of 5-(3,4-Dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one (CID 126752163) is 5-(3,4-dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one.
What is the SMILES notation for 5-(3,4-Dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one?
The canonical SMILES for 5-(3,4-Dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one is CCCOCCOCC(=O)CCCC1=CC(=C(C=C1)C)C.
What is the InChIKey of 5-(3,4-Dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one?
The InChIKey is IVKQDXLIZHJLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-4-10-20-11-12-21-14-18(19)7-5-6-17-9-8-15(2)16(3)13-17/h8-9,13H,4-7,10-12,14H2,1-3H3.
What are the key properties of 5-(3,4-Dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one?
5-(3,4-Dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one has a molecular weight of 292.40 g/mol, XLogP of 3.60, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-Dimethylphenyl)-1-(2-propoxyethoxy)pentan-2-one is sourced from PubChem (CID 126752163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).