5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid

C13H17ClO4 — CID 104665804

IUPAC5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid
SMILESCCC(CC)Oc1c(OC)cc(Cl)cc1C(=O)O
InChIInChI=1S/C13H17ClO4/c1-4-9(5-2)18-12-10(13(15)16)6-8(14)7-11(12)17-3/h6-7,9H,4-5H2,1-3H3,(H,15,16)
InChIKeyNSKUMFLRFNCLSL-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.61
Rot. Bonds6

About 5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid

5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid (PubChem CID 104665804) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid.

Molecular Properties

Compound Name5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid
PubChem CID104665804
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid
SMILESCCC(CC)Oc1c(OC)cc(Cl)cc1C(=O)O
InChIInChI=1S/C13H17ClO4/c1-4-9(5-2)18-12-10(13(15)16)6-8(14)7-11(12)17-3/h6-7,9H,4-5H2,1-3H3,(H,15,16)
InChIKeyNSKUMFLRFNCLSL-UHFFFAOYSA-N
XLogP3.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid
CID 113438799
5-chloro-3-methoxy-2-(methoxymethoxy)benzoic acid
CID 104665647
5-chloro-3-methoxy-2-(3-methylbutoxy)benzoic acid
CID 113438800
5-chloro-2-heptoxy-3-methoxybenzoic acid
CID 104665678
5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid
CID 113438814
5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
CID 19693334
5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid
CID 87960871
5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid
CID 113438811
5-chloro-2-methoxy-3-(methoxymethyl)benzoic acid
CID 83894548
5-chloro-2-(cyclohexylmethoxy)-3-methoxybenzoic acid
CID 104665725
5-chloro-2-cyclohexyloxy-3-methoxybenzoic acid
CID 113438795
3-chloro-2-pentan-3-yloxybenzoic acid
CID 112612073

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid?
The IUPAC name of 5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid (CID 104665804) is 5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid.
What is the SMILES notation for 5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid?
The canonical SMILES for 5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid is CCC(CC)Oc1c(OC)cc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid?
The InChIKey is NSKUMFLRFNCLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-4-9(5-2)18-12-10(13(15)16)6-8(14)7-11(12)17-3/h6-7,9H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid?
5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid has a molecular weight of 272.73 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methoxy-2-pentan-3-yloxybenzoic acid is sourced from PubChem (CID 104665804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).