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

C17H22Cl2O3 — CID 24727954

IUPAC1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one
SMILESCC1(C)COC(CCCCC(=O)c2cccc(Cl)c2Cl)OC1
InChIInChI=1S/C17H22Cl2O3/c1-17(2)10-21-15(22-11-17)9-4-3-8-14(20)12-6-5-7-13(18)16(12)19/h5-7,15H,3-4,8-11H2,1-2H3
InChIKeyGKVISQIMGMWRCF-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.14
Rot. Bonds6

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

1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one (PubChem CID 24727954) has the molecular formula C17H22Cl2O3 and a molecular weight of 345.27 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one
PubChem CID24727954
Molecular FormulaC17H22Cl2O3
Molecular Weight345.27 g/mol
Exact Mass344.09
IUPAC Name1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one
SMILESCC1(C)COC(CCCCC(=O)c2cccc(Cl)c2Cl)OC1
InChIInChI=1S/C17H22Cl2O3/c1-17(2)10-21-15(22-11-17)9-4-3-8-14(20)12-6-5-7-13(18)16(12)19/h5-7,15H,3-4,8-11H2,1-2H3
InChIKeyGKVISQIMGMWRCF-UHFFFAOYSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 55.14
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

1-(2,6-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one
CID 24727962
4-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(4-fluorophenyl)butan-1-one
CID 24727831
1-(2,3-dichlorophenyl)butan-1-one
CID 54508940
1-(2,3-dichlorophenyl)-4-(methylamino)butan-1-one
CID 116555585
4-(5,5-dimethyl-1,3-dioxan-2-yl)butanoic acid
CID 14588439
1-(2,3-dichlorophenyl)propan-1-one
CID 22173184
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2,6-dichlorophenyl)-3-(1,3-dioxan-2-yl)propan-1-one
CID 24727960
4-bromo-1-(2-chlorophenyl)butan-1-one
CID 139813923
methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate
CID 19088196
1-(2-chloro-3-methylphenyl)octadecan-1-one
CID 174846983
1-(2,3-dichlorophenyl)-3-[2,2-difluoroethyl(methyl)amino]propan-1-one
CID 114079761

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one?
The IUPAC name of 1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one (CID 24727954) is 1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one?
The canonical SMILES for 1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one is CC1(C)COC(CCCCC(=O)c2cccc(Cl)c2Cl)OC1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one?
The InChIKey is GKVISQIMGMWRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2O3/c1-17(2)10-21-15(22-11-17)9-4-3-8-14(20)12-6-5-7-13(18)16(12)19/h5-7,15H,3-4,8-11H2,1-2H3.
What are the key properties of 1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one?
1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one has a molecular weight of 345.27 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-5-(5,5-dimethyl-1,3-dioxan-2-yl)pentan-1-one is sourced from PubChem (CID 24727954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).