1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one

C15H22O3 — CID 143361348

IUPAC1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(OCCCC(C)(C)O)c1
InChIInChI=1S/C15H22O3/c1-12(16)10-13-6-4-7-14(11-13)18-9-5-8-15(2,3)17/h4,6-7,11,17H,5,8-10H2,1-3H3
InChIKeyLAFDHVZYNCXBEV-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.75
Rot. Bonds7

About 1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one

1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one (PubChem CID 143361348) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one
PubChem CID143361348
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(OCCCC(C)(C)O)c1
InChIInChI=1S/C15H22O3/c1-12(16)10-13-6-4-7-14(11-13)18-9-5-8-15(2,3)17/h4,6-7,11,17H,5,8-10H2,1-3H3
InChIKeyLAFDHVZYNCXBEV-UHFFFAOYSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-one
CID 58044331
1-(3-butoxyphenyl)butan-2-one
CID 82161239
ethyl 2-[3-(2-oxopropyl)phenoxy]acetate
CID 59846798
1-[3-(2-aminoethoxy)phenyl]-3,3-dimethylbutan-2-one
CID 59320009
5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanoic acid
CID 65260124
2-(3-octoxyphenyl)acetic acid
CID 11975056
4-(3-tert-butylphenoxy)-2-methylbutan-2-ol
CID 79359889
2-[3-(5-iodosulfanyloxy-3,3-dimethylpentoxy)phenyl]acetic acid
CID 170705435
methyl 2-[3-(2-hydroxyethoxy)phenyl]acetate
CID 134821202
2-oxo-3-(3-propoxyphenyl)propanoic acid
CID 62497459
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
methyl 2-[3-[3-(dimethylamino)propoxy]phenyl]acetate
CID 153300961

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one?
The IUPAC name of 1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one (CID 143361348) is 1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one?
The canonical SMILES for 1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one is CC(=O)Cc1cccc(OCCCC(C)(C)O)c1.
What is the InChIKey of 1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one?
The InChIKey is LAFDHVZYNCXBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-12(16)10-13-6-4-7-14(11-13)18-9-5-8-15(2,3)17/h4,6-7,11,17H,5,8-10H2,1-3H3.
What are the key properties of 1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one?
1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-hydroxy-4-methylpentoxy)phenyl]propan-2-one is sourced from PubChem (CID 143361348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).