1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one

C16H24O3 — CID 79494965

IUPAC1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one
SMILESCCOC(OCC)C(=O)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C16H24O3/c1-5-18-16(19-6-2)15(17)11-13-7-9-14(10-8-13)12(3)4/h7-10,12,16H,5-6,11H2,1-4H3
InChIKeyXFLIJQPGHQSBEJ-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.32
Rot. Bonds8

About 1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one

1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one (PubChem CID 79494965) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one.

Molecular Properties

Compound Name1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one
PubChem CID79494965
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one
SMILESCCOC(OCC)C(=O)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C16H24O3/c1-5-18-16(19-6-2)15(17)11-13-7-9-14(10-8-13)12(3)4/h7-10,12,16H,5-6,11H2,1-4H3
InChIKeyXFLIJQPGHQSBEJ-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
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

3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one
CID 155920369
3-amino-5-methoxy-1-(4-propan-2-ylphenyl)pentan-2-one
CID 116567406
3-ethoxy-1-(4-iodophenyl)butan-2-one
CID 58079389
3-ethoxy-1-(4-ethylphenyl)-4-methylpentan-2-one
CID 116708620
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 62620617
3-ethoxy-1-phenylpentan-2-one
CID 116707454
1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine
CID 167574415
(E)-1-(4-propan-2-ylphenyl)hex-3-en-2-one
CID 103454334
prop-2-enyl 2-(4-propan-2-ylphenyl)acetate
CID 175438226
ethoxymethanethioic S-acid;(4-propan-2-ylphenyl)methanethiol
CID 143979116
(Z)-4-methyl-3-[(4-propan-2-ylphenyl)methyl]pent-2-enoic acid
CID 82086217

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one?
The IUPAC name of 1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one (CID 79494965) is 1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one.
What is the SMILES notation for 1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one?
The canonical SMILES for 1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one is CCOC(OCC)C(=O)Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one?
The InChIKey is XFLIJQPGHQSBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-5-18-16(19-6-2)15(17)11-13-7-9-14(10-8-13)12(3)4/h7-10,12,16H,5-6,11H2,1-4H3.
What are the key properties of 1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one?
1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one has a molecular weight of 264.36 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one is sourced from PubChem (CID 79494965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).