3-chloro-2,5-dimethyl-6-propoxybenzoic acid

C12H15ClO3 — CID 82266755

IUPAC3-chloro-2,5-dimethyl-6-propoxybenzoic acid
SMILESCCCOc1c(C)cc(Cl)c(C)c1C(=O)O
InChIInChI=1S/C12H15ClO3/c1-4-5-16-11-7(2)6-9(13)8(3)10(11)12(14)15/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyMUHQHOPYVYPAJO-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.44
Rot. Bonds4

About 3-chloro-2,5-dimethyl-6-propoxybenzoic acid

3-chloro-2,5-dimethyl-6-propoxybenzoic acid (PubChem CID 82266755) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 3-chloro-2,5-dimethyl-6-propoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-2,5-dimethyl-6-propoxybenzoic acid
PubChem CID82266755
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name3-chloro-2,5-dimethyl-6-propoxybenzoic acid
SMILESCCCOc1c(C)cc(Cl)c(C)c1C(=O)O
InChIInChI=1S/C12H15ClO3/c1-4-5-16-11-7(2)6-9(13)8(3)10(11)12(14)15/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyMUHQHOPYVYPAJO-UHFFFAOYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dimethyl-3,6-dipropoxyterephthalic acid
CID 58825396
1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one
CID 82266724
5-chloro-2-ethoxy-3,6-dimethylbenzamide
CID 82266739
5-(3-chloro-2,5-dimethyl-6-propoxyphenyl)pentan-2-one
CID 83940685
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid
CID 117358565
1-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-N-methylmethanamine
CID 82552354
2-chloro-6-methyl-4-propoxypyridine-3-carboxylic acid
CID 87496679
1-(3-chloro-2,5-dimethyl-6-propan-2-yloxyphenyl)butan-1-one
CID 82266800
1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one
CID 82266653
3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 83940722
1-chloro-2,5-dimethyl-3-[(Z)-pent-3-enyl]-4-propoxybenzene
CID 83940767
2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate
CID 58835602

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,5-dimethyl-6-propoxybenzoic acid?
The IUPAC name of 3-chloro-2,5-dimethyl-6-propoxybenzoic acid (CID 82266755) is 3-chloro-2,5-dimethyl-6-propoxybenzoic acid.
What is the SMILES notation for 3-chloro-2,5-dimethyl-6-propoxybenzoic acid?
The canonical SMILES for 3-chloro-2,5-dimethyl-6-propoxybenzoic acid is CCCOc1c(C)cc(Cl)c(C)c1C(=O)O.
What is the InChIKey of 3-chloro-2,5-dimethyl-6-propoxybenzoic acid?
The InChIKey is MUHQHOPYVYPAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-4-5-16-11-7(2)6-9(13)8(3)10(11)12(14)15/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-chloro-2,5-dimethyl-6-propoxybenzoic acid?
3-chloro-2,5-dimethyl-6-propoxybenzoic acid has a molecular weight of 242.70 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,5-dimethyl-6-propoxybenzoic acid is sourced from PubChem (CID 82266755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).