1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol

C13H20O3 — CID 91379820

IUPAC1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol
SMILESCOc1cccc(CC(C)(O)OC(C)C)c1
InChIInChI=1S/C13H20O3/c1-10(2)16-13(3,14)9-11-6-5-7-12(8-11)15-4/h5-8,10,14H,9H2,1-4H3
InChIKeyPTFMODHRRGUUPV-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.37
Rot. Bonds5

About 1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol

1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol (PubChem CID 91379820) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol
PubChem CID91379820
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol
SMILESCOc1cccc(CC(C)(O)OC(C)C)c1
InChIInChI=1S/C13H20O3/c1-10(2)16-13(3,14)9-11-6-5-7-12(8-11)15-4/h5-8,10,14H,9H2,1-4H3
InChIKeyPTFMODHRRGUUPV-UHFFFAOYSA-N
XLogP2.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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3-(3-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 86277152
1-methoxy-2-[(3-methoxyphenyl)methyl]butan-2-ol
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2-[(3-methoxyphenyl)methyl]-2-methylbutanenitrile
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N-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]formamide
CID 121002353
1-(dimethylamino)-3-[(3-methoxyphenyl)methyl]-2-methylpentan-3-ol
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(3-methoxyphenyl)(113C)methanol
CID 11593446

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol (CID 91379820) is 1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol is COc1cccc(CC(C)(O)OC(C)C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol?
The InChIKey is PTFMODHRRGUUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(2)16-13(3,14)9-11-6-5-7-12(8-11)15-4/h5-8,10,14H,9H2,1-4H3.
What are the key properties of 1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol?
1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol has a molecular weight of 224.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 91379820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).