1-methoxy-4-phenylbutan-2-one

C11H14O2 — CID 3453524

IUPAC1-methoxy-4-phenylbutan-2-one
SMILESCOCC(=O)CCc1ccccc1
InChIInChI=1S/C11H14O2/c1-13-9-11(12)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeySDXAZFIDKTUWHN-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.83
Rot. Bonds5

About 1-methoxy-4-phenylbutan-2-one

1-methoxy-4-phenylbutan-2-one (PubChem CID 3453524) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-methoxy-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-methoxy-4-phenylbutan-2-one
PubChem CID3453524
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name1-methoxy-4-phenylbutan-2-one
SMILESCOCC(=O)CCc1ccccc1
InChIInChI=1S/C11H14O2/c1-13-9-11(12)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeySDXAZFIDKTUWHN-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-phenylbutan-2-one?
The IUPAC name of 1-methoxy-4-phenylbutan-2-one (CID 3453524) is 1-methoxy-4-phenylbutan-2-one.
What is the SMILES notation for 1-methoxy-4-phenylbutan-2-one?
The canonical SMILES for 1-methoxy-4-phenylbutan-2-one is COCC(=O)CCc1ccccc1.
What is the InChIKey of 1-methoxy-4-phenylbutan-2-one?
The InChIKey is SDXAZFIDKTUWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-13-9-11(12)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of 1-methoxy-4-phenylbutan-2-one?
1-methoxy-4-phenylbutan-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-phenylbutan-2-one is sourced from PubChem (CID 3453524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).