1,1-diethoxy-4-(4-methylphenyl)butan-2-ol

C15H24O3 — CID 101485666

IUPAC1,1-diethoxy-4-(4-methylphenyl)butan-2-ol
SMILESCCOC(OCC)C(O)CCc1ccc(C)cc1
InChIInChI=1S/C15H24O3/c1-4-17-15(18-5-2)14(16)11-10-13-8-6-12(3)7-9-13/h6-9,14-16H,4-5,10-11H2,1-3H3
InChIKeyKJDKHCCGXHBMNA-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.69
Rot. Bonds8

About 1,1-diethoxy-4-(4-methylphenyl)butan-2-ol

1,1-diethoxy-4-(4-methylphenyl)butan-2-ol (PubChem CID 101485666) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1,1-diethoxy-4-(4-methylphenyl)butan-2-ol.

Molecular Properties

Compound Name1,1-diethoxy-4-(4-methylphenyl)butan-2-ol
PubChem CID101485666
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1,1-diethoxy-4-(4-methylphenyl)butan-2-ol
SMILESCCOC(OCC)C(O)CCc1ccc(C)cc1
InChIInChI=1S/C15H24O3/c1-4-17-15(18-5-2)14(16)11-10-13-8-6-12(3)7-9-13/h6-9,14-16H,4-5,10-11H2,1-3H3
InChIKeyKJDKHCCGXHBMNA-UHFFFAOYSA-N
XLogP2.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.69
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

5-(4-methylphenyl)pentane-2,3-diol
CID 67119841
1,1-diethoxy-3-(4-ethylphenyl)propan-2-ol
CID 79495839
ethane;1-ethoxy-2-(4-methylphenyl)ethanol
CID 143660250
1,1-diethoxy-3-(4-methylphenyl)propan-2-amine
CID 79495466
1-(3,3-difluoropropyl)-4-methylbenzene
CID 142361339
1,4-bis(4-methylphenyl)butan-2-ol
CID 63016226
3-(2,5-dimethylphenyl)-1,1-diethoxypropan-2-ol
CID 79496432
1,1-diethoxy-3-(3-methylphenyl)propan-2-ol
CID 79496151
1-(4-ethylphenyl)-3-(4-methylphenyl)propan-1-ol
CID 105084361
5-ethyl-1-(4-methylphenyl)heptan-3-ol
CID 105122523
3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol
CID 79495652
2-methyl-5-(4-methylphenyl)pent-1-en-3-ol
CID 105110468

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-4-(4-methylphenyl)butan-2-ol?
The IUPAC name of 1,1-diethoxy-4-(4-methylphenyl)butan-2-ol (CID 101485666) is 1,1-diethoxy-4-(4-methylphenyl)butan-2-ol.
What is the SMILES notation for 1,1-diethoxy-4-(4-methylphenyl)butan-2-ol?
The canonical SMILES for 1,1-diethoxy-4-(4-methylphenyl)butan-2-ol is CCOC(OCC)C(O)CCc1ccc(C)cc1.
What is the InChIKey of 1,1-diethoxy-4-(4-methylphenyl)butan-2-ol?
The InChIKey is KJDKHCCGXHBMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-17-15(18-5-2)14(16)11-10-13-8-6-12(3)7-9-13/h6-9,14-16H,4-5,10-11H2,1-3H3.
What are the key properties of 1,1-diethoxy-4-(4-methylphenyl)butan-2-ol?
1,1-diethoxy-4-(4-methylphenyl)butan-2-ol has a molecular weight of 252.35 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-4-(4-methylphenyl)butan-2-ol is sourced from PubChem (CID 101485666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).