1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone

C16H22Cl2O2 — CID 43800020

IUPAC1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone
SMILESCCCCCCC(C)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H22Cl2O2/c1-3-4-5-6-7-12(2)20-11-16(19)13-8-9-14(17)15(18)10-13/h8-10,12H,3-7,11H2,1-2H3
InChIKeyRARSDCXCYKBUMM-UHFFFAOYSA-N
MW317.26 g/mol
LogP5.55
Rot. Bonds9

About 1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone

1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone (PubChem CID 43800020) has the molecular formula C16H22Cl2O2 and a molecular weight of 317.26 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone
PubChem CID43800020
Molecular FormulaC16H22Cl2O2
Molecular Weight317.26 g/mol
Exact Mass316.10
IUPAC Name1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone
SMILESCCCCCCC(C)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H22Cl2O2/c1-3-4-5-6-7-12(2)20-11-16(19)13-8-9-14(17)15(18)10-13/h8-10,12H,3-7,11H2,1-2H3
InChIKeyRARSDCXCYKBUMM-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.26
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octan-2-yloxy-1-(4-propan-2-ylphenyl)ethanone
CID 43800065
1-(3,4-dichlorophenyl)-2-(1-ethoxypropan-2-yloxy)ethanone
CID 103489341
1-(3-bromo-4-methoxyphenyl)-2-octan-2-yloxyethanone
CID 43800057
1-(2,4-difluorophenyl)-2-octan-2-yloxyethanone
CID 43800033
heptyl 3,4-dichlorobenzoate
CID 122397829
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
1-(2,5-dibromothiophen-3-yl)-2-octan-2-yloxyethanone
CID 43800051
5-chloro-6-octan-2-yloxypyridine-3-carboxylic acid
CID 43127392
1-(3,4-dichlorophenyl)-4-methylhexan-1-one
CID 166727807
2-butan-2-yloxy-1-(4-chlorophenyl)ethanone
CID 60902738
2-amino-1-(3,4-dichlorophenyl)hexan-1-one
CID 116556832
3-chloro-4-(octan-2-yloxymethyl)benzenecarboximidamide
CID 102668127

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone (CID 43800020) is 1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone is CCCCCCC(C)OCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone?
The InChIKey is RARSDCXCYKBUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2O2/c1-3-4-5-6-7-12(2)20-11-16(19)13-8-9-14(17)15(18)10-13/h8-10,12H,3-7,11H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone?
1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone has a molecular weight of 317.26 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone is sourced from PubChem (CID 43800020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).