4-methoxy-1-phenylbutan-1-one;hydrochloride

C11H15ClO2 — CID 172691483

IUPAC4-methoxy-1-phenylbutan-1-one;hydrochloride
SMILESCOCCCC(=O)c1ccccc1.Cl
InChIInChI=1S/C11H14O2.ClH/c1-13-9-5-8-11(12)10-6-3-2-4-7-10;/h2-4,6-7H,5,8-9H2,1H3;1H
InChIKeyBSUVSCVYPIAXBD-UHFFFAOYSA-N
MW214.69 g/mol
LogP2.72
Rot. Bonds5

About 4-methoxy-1-phenylbutan-1-one;hydrochloride

4-methoxy-1-phenylbutan-1-one;hydrochloride (PubChem CID 172691483) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is 4-methoxy-1-phenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name4-methoxy-1-phenylbutan-1-one;hydrochloride
PubChem CID172691483
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Name4-methoxy-1-phenylbutan-1-one;hydrochloride
SMILESCOCCCC(=O)c1ccccc1.Cl
InChIInChI=1S/C11H14O2.ClH/c1-13-9-5-8-11(12)10-6-3-2-4-7-10;/h2-4,6-7H,5,8-9H2,1H3;1H
InChIKeyBSUVSCVYPIAXBD-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-1-phenylpropan-1-one
CID 10942788
methyl (4-oxo-4-phenylbutyl) carbonate
CID 173003844
4-methoxy-1-(3-methoxyphenyl)butan-1-one
CID 62620743
1,15-diphenylpentadecane-1,15-dione
CID 159981687
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
4-(2-aminophenoxy)-1-phenylbutan-1-one;hydrochloride
CID 71412332
4-(3-methoxyphenoxy)-1-phenylbutan-1-one
CID 43218335
3-[4-(2-methoxyethyl)piperazin-1-yl]-1-phenylpropan-1-one
CID 118909812
1-phenylheptane-1,6-dione
CID 11333176
ethane;1-phenylpentan-1-one
CID 143728184
1-phenylbutan-1-one;hydrobromide
CID 139638507
3-methoxy-1-(4-phenoxyphenyl)propan-1-one
CID 82051058

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-phenylbutan-1-one;hydrochloride?
The IUPAC name of 4-methoxy-1-phenylbutan-1-one;hydrochloride (CID 172691483) is 4-methoxy-1-phenylbutan-1-one;hydrochloride.
What is the SMILES notation for 4-methoxy-1-phenylbutan-1-one;hydrochloride?
The canonical SMILES for 4-methoxy-1-phenylbutan-1-one;hydrochloride is COCCCC(=O)c1ccccc1.Cl.
What is the InChIKey of 4-methoxy-1-phenylbutan-1-one;hydrochloride?
The InChIKey is BSUVSCVYPIAXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.ClH/c1-13-9-5-8-11(12)10-6-3-2-4-7-10;/h2-4,6-7H,5,8-9H2,1H3;1H.
What are the key properties of 4-methoxy-1-phenylbutan-1-one;hydrochloride?
4-methoxy-1-phenylbutan-1-one;hydrochloride has a molecular weight of 214.69 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-phenylbutan-1-one;hydrochloride is sourced from PubChem (CID 172691483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).