3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one

C16H24O5 — CID 121301650

IUPAC3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one
SMILESCOCCCOc1cc(CC(=O)C(C)(C)O)ccc1OC
InChIInChI=1S/C16H24O5/c1-16(2,18)15(17)11-12-6-7-13(20-4)14(10-12)21-9-5-8-19-3/h6-7,10,18H,5,8-9,11H2,1-4H3
InChIKeyXVLMQQZBVLTDRH-UHFFFAOYSA-N
MW296.36 g/mol
LogP1.99
Rot. Bonds9

About 3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one

3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one (PubChem CID 121301650) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one
PubChem CID121301650
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one
SMILESCOCCCOc1cc(CC(=O)C(C)(C)O)ccc1OC
InChIInChI=1S/C16H24O5/c1-16(2,18)15(17)11-12-6-7-13(20-4)14(10-12)21-9-5-8-19-3/h6-7,10,18H,5,8-9,11H2,1-4H3
InChIKeyXVLMQQZBVLTDRH-UHFFFAOYSA-N
XLogP1.99
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446280
[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea
CID 123390795
1-(3-chlorophenyl)-2-[4-methoxy-3-(3-methoxypropoxy)phenyl]ethanone
CID 122457160
[4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium
CID 147794030
1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,3-dimethylbutan-2-amine
CID 135313299
(2R)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyl-2-propyloctanamide
CID 141057475
1-(3,4-dimethoxyphenyl)-5-methoxy-2-methylpentan-2-ol
CID 114852238
2-[4-methoxy-3-(3-methoxypropoxy)phenyl]ethanamine;propane
CID 145237576
methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride
CID 157266381
8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide
CID 141057465
ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate
CID 145356356
(3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one
CID 143289312

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one?
The IUPAC name of 3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one (CID 121301650) is 3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one?
The canonical SMILES for 3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one is COCCCOc1cc(CC(=O)C(C)(C)O)ccc1OC.
What is the InChIKey of 3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one?
The InChIKey is XVLMQQZBVLTDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-16(2,18)15(17)11-12-6-7-13(20-4)14(10-12)21-9-5-8-19-3/h6-7,10,18H,5,8-9,11H2,1-4H3.
What are the key properties of 3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one?
3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one has a molecular weight of 296.36 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 121301650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).