1,1-diethoxy-3-methyl-4-phenylbutan-2-ol

C15H24O3 — CID 101485670

IUPAC1,1-diethoxy-3-methyl-4-phenylbutan-2-ol
SMILESCCOC(OCC)C(O)C(C)Cc1ccccc1
InChIInChI=1S/C15H24O3/c1-4-17-15(18-5-2)14(16)12(3)11-13-9-7-6-8-10-13/h6-10,12,14-16H,4-5,11H2,1-3H3
InChIKeySKTMKLVZSVZFNU-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.63
Rot. Bonds8

About 1,1-diethoxy-3-methyl-4-phenylbutan-2-ol

1,1-diethoxy-3-methyl-4-phenylbutan-2-ol (PubChem CID 101485670) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1,1-diethoxy-3-methyl-4-phenylbutan-2-ol.

Molecular Properties

Compound Name1,1-diethoxy-3-methyl-4-phenylbutan-2-ol
PubChem CID101485670
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1,1-diethoxy-3-methyl-4-phenylbutan-2-ol
SMILESCCOC(OCC)C(O)C(C)Cc1ccccc1
InChIInChI=1S/C15H24O3/c1-4-17-15(18-5-2)14(16)12(3)11-13-9-7-6-8-10-13/h6-10,12,14-16H,4-5,11H2,1-3H3
InChIKeySKTMKLVZSVZFNU-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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

(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
(1R)-1-[4-(diethoxymethyl)phenyl]-2-phenylethanol
CID 125466229
(1R)-2,2-diethoxy-1-phenylethanol
CID 24856463
(2-bromo-2-ethoxyethyl)benzene
CID 18694508
2,3-dimethylbutylbenzene
CID 12054035
2,2,4-trimethyl-1,5-diphenylpentan-3-ol
CID 139443987
2-ethoxy-3-phenylpropanoic acid
CID 54403311
(2R)-2-benzyl-3-methylpentan-1-ol
CID 15214035
2-methyl-1-(4-methylphenyl)-3-phenylpropan-1-ol
CID 70499675
[(2S,3S)-3-methoxy-2-methylbutyl]benzene
CID 166437023
1,1-diethoxyethane;2-phenylethylbenzene
CID 66689331
1,1-diethoxy-3-(4-ethylphenyl)propan-2-ol
CID 79495839

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-3-methyl-4-phenylbutan-2-ol?
The IUPAC name of 1,1-diethoxy-3-methyl-4-phenylbutan-2-ol (CID 101485670) is 1,1-diethoxy-3-methyl-4-phenylbutan-2-ol.
What is the SMILES notation for 1,1-diethoxy-3-methyl-4-phenylbutan-2-ol?
The canonical SMILES for 1,1-diethoxy-3-methyl-4-phenylbutan-2-ol is CCOC(OCC)C(O)C(C)Cc1ccccc1.
What is the InChIKey of 1,1-diethoxy-3-methyl-4-phenylbutan-2-ol?
The InChIKey is SKTMKLVZSVZFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-17-15(18-5-2)14(16)12(3)11-13-9-7-6-8-10-13/h6-10,12,14-16H,4-5,11H2,1-3H3.
What are the key properties of 1,1-diethoxy-3-methyl-4-phenylbutan-2-ol?
1,1-diethoxy-3-methyl-4-phenylbutan-2-ol has a molecular weight of 252.35 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3-methyl-4-phenylbutan-2-ol is sourced from PubChem (CID 101485670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).