6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid

C15H19ClO4 — CID 158207576

IUPAC6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid
SMILESCOc1ccc(Cl)cc1C(=O)CCC(C)(C)CC(=O)O
InChIInChI=1S/C15H19ClO4/c1-15(2,9-14(18)19)7-6-12(17)11-8-10(16)4-5-13(11)20-3/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyPRGKJCDJRRCCMI-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.81
Rot. Bonds7

About 6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid

6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid (PubChem CID 158207576) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid
PubChem CID158207576
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid
SMILESCOc1ccc(Cl)cc1C(=O)CCC(C)(C)CC(=O)O
InChIInChI=1S/C15H19ClO4/c1-15(2,9-14(18)19)7-6-12(17)11-8-10(16)4-5-13(11)20-3/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyPRGKJCDJRRCCMI-UHFFFAOYSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982
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1-(5-chloro-2-methoxyphenyl)octan-1-one
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5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one
CID 146005779
1-(5-chloro-2-methoxyphenyl)-3-phenoxypropan-1-one
CID 62790945
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CID 160827198
1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one
CID 94271591
1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 62789919
1-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanone
CID 82078374
5-amino-1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 116610213
3-(4-aminophenyl)-1-(5-chloro-2-methoxyphenyl)propan-1-one
CID 116605537
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CID 58838303

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid?
The IUPAC name of 6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid (CID 158207576) is 6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid.
What is the SMILES notation for 6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid?
The canonical SMILES for 6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid is COc1ccc(Cl)cc1C(=O)CCC(C)(C)CC(=O)O.
What is the InChIKey of 6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid?
The InChIKey is PRGKJCDJRRCCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-15(2,9-14(18)19)7-6-12(17)11-8-10(16)4-5-13(11)20-3/h4-5,8H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid?
6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid is sourced from PubChem (CID 158207576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).