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

C16H23ClO3 — CID 83958661

IUPAC3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid
SMILESCCCOc1cc(C)c(Cl)c(C)c1C(CC)CC(=O)O
InChIInChI=1S/C16H23ClO3/c1-5-7-20-13-8-10(3)16(17)11(4)15(13)12(6-2)9-14(18)19/h8,12H,5-7,9H2,1-4H3,(H,18,19)
InChIKeyOTVBZFSPEXAYNZ-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.71
Rot. Bonds7

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

3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid (PubChem CID 83958661) has the molecular formula C16H23ClO3 and a molecular weight of 298.81 g/mol. Its IUPAC name is 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid
PubChem CID83958661
Molecular FormulaC16H23ClO3
Molecular Weight298.81 g/mol
Exact Mass298.13
IUPAC Name3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid
SMILESCCCOc1cc(C)c(Cl)c(C)c1C(CC)CC(=O)O
InChIInChI=1S/C16H23ClO3/c1-5-7-20-13-8-10(3)16(17)11(4)15(13)12(6-2)9-14(18)19/h8,12H,5-7,9H2,1-4H3,(H,18,19)
InChIKeyOTVBZFSPEXAYNZ-UHFFFAOYSA-N
XLogP4.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid
CID 83958660
2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene
CID 83938031
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-methylbutanethioamide
CID 83938004
(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
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butan-2-amine
CID 170890034
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butyl thiocyanate
CID 112719181
3-[4-(2,4-dichloro-3,5-dimethylphenoxy)phenyl]-3-propoxypropanoic acid
CID 87252649
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone
CID 82053373
2-(3-chloro-2,4-dimethyl-6-propoxyphenyl)ethanamine
CID 82053378
3-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentyl thiocyanate
CID 112719172

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid?
The IUPAC name of 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid (CID 83958661) is 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid.
What is the SMILES notation for 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid?
The canonical SMILES for 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid is CCCOc1cc(C)c(Cl)c(C)c1C(CC)CC(=O)O.
What is the InChIKey of 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid?
The InChIKey is OTVBZFSPEXAYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3/c1-5-7-20-13-8-10(3)16(17)11(4)15(13)12(6-2)9-14(18)19/h8,12H,5-7,9H2,1-4H3,(H,18,19).
What are the key properties of 3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid?
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid has a molecular weight of 298.81 g/mol, XLogP of 4.71, 7 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)pentanoic acid is sourced from PubChem (CID 83958661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).