5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one

C22H34O3 — CID 24727892

IUPAC5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one
SMILESCCCCCc1ccc(C(=O)CCCCC2OCC(C)(C)CO2)cc1
InChIInChI=1S/C22H34O3/c1-4-5-6-9-18-12-14-19(15-13-18)20(23)10-7-8-11-21-24-16-22(2,3)17-25-21/h12-15,21H,4-11,16-17H2,1-3H3
InChIKeyOLEIAVHEZNDACV-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.56
Rot. Bonds10

About 5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one

5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one (PubChem CID 24727892) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one.

Molecular Properties

Compound Name5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one
PubChem CID24727892
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one
SMILESCCCCCc1ccc(C(=O)CCCCC2OCC(C)(C)CO2)cc1
InChIInChI=1S/C22H34O3/c1-4-5-6-9-18-12-14-19(15-13-18)20(23)10-7-8-11-21-24-16-22(2,3)17-25-21/h12-15,21H,4-11,16-17H2,1-3H3
InChIKeyOLEIAVHEZNDACV-UHFFFAOYSA-N
XLogP5.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one
CID 24727831
1-(4-propylphenyl)decan-1-one
CID 65449493
3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165
1-(2,6-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one
CID 24727962
1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]hexan-1-one
CID 25258886
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
6-bromo-1-(4-butylphenyl)hexan-1-one
CID 146005459
1-(4-butylphenyl)-5-chloropentan-1-one
CID 146005458
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
5-(4-octylphenyl)-5-oxopentanal
CID 134936348
(4-heptylphenyl) 4-hexanoylbenzoate
CID 86135918

Frequently Asked Questions

What is the IUPAC name of 5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one?
The IUPAC name of 5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one (CID 24727892) is 5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one.
What is the SMILES notation for 5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one?
The canonical SMILES for 5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one is CCCCCc1ccc(C(=O)CCCCC2OCC(C)(C)CO2)cc1.
What is the InChIKey of 5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one?
The InChIKey is OLEIAVHEZNDACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-4-5-6-9-18-12-14-19(15-13-18)20(23)10-7-8-11-21-24-16-22(2,3)17-25-21/h12-15,21H,4-11,16-17H2,1-3H3.
What are the key properties of 5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one?
5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one has a molecular weight of 346.51 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-pentylphenyl)pentan-1-one is sourced from PubChem (CID 24727892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).