3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid

C15H21ClO3 — CID 83958660

IUPAC3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid
SMILESCCCOc1cc(C)c(Cl)c(C)c1C(C)CC(=O)O
InChIInChI=1S/C15H21ClO3/c1-5-6-19-12-7-10(3)15(16)11(4)14(12)9(2)8-13(17)18/h7,9H,5-6,8H2,1-4H3,(H,17,18)
InChIKeyYAKMHXUHMMFPIN-UHFFFAOYSA-N
MW284.78 g/mol
LogP4.32
Rot. Bonds6

About 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid

3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid (PubChem CID 83958660) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid
PubChem CID83958660
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Name3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid
SMILESCCCOc1cc(C)c(Cl)c(C)c1C(C)CC(=O)O
InChIInChI=1S/C15H21ClO3/c1-5-6-19-12-7-10(3)15(16)11(4)14(12)9(2)8-13(17)18/h7,9H,5-6,8H2,1-4H3,(H,17,18)
InChIKeyYAKMHXUHMMFPIN-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid
CID 83958661
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate
CID 112719181
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide
CID 83938004
2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene
CID 83938031
(E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid
CID 83958664
3-chloro-2,4-dimethyl-6-propoxyaniline
CID 82053375
(E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid
CID 83958665
3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid
CID 87252649
3-(4-ethoxy-2,6-dimethylphenyl)butanoic acid
CID 83958958
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone
CID 82053373
4-chloro-1-ethoxy-2-hept-4-yn-2-yl-3,5-dimethylbenzene
CID 83937909
2-(3-chloro-2,4-dimethyl-6-propoxyphenyl)ethanamine
CID 82053378

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid?
The IUPAC name of 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid (CID 83958660) is 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid.
What is the SMILES notation for 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid?
The canonical SMILES for 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid is CCCOc1cc(C)c(Cl)c(C)c1C(C)CC(=O)O.
What is the InChIKey of 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid?
The InChIKey is YAKMHXUHMMFPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-5-6-19-12-7-10(3)15(16)11(4)14(12)9(2)8-13(17)18/h7,9H,5-6,8H2,1-4H3,(H,17,18).
What are the key properties of 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid?
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid has a molecular weight of 284.78 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid is sourced from PubChem (CID 83958660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).