3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid

C15H22O5 — CID 62265882

IUPAC3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid
SMILESCCCC(C)COc1c(OC)cc(C(=O)O)cc1OC
InChIInChI=1S/C15H22O5/c1-5-6-10(2)9-20-14-12(18-3)7-11(15(16)17)8-13(14)19-4/h7-8,10H,5-6,9H2,1-4H3,(H,16,17)
InChIKeyVMBAHODNAFWWJZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.22
Rot. Bonds8

About 3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid

3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid (PubChem CID 62265882) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid.

Molecular Properties

Compound Name3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid
PubChem CID62265882
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid
SMILESCCCC(C)COc1c(OC)cc(C(=O)O)cc1OC
InChIInChI=1S/C15H22O5/c1-5-6-10(2)9-20-14-12(18-3)7-11(15(16)17)8-13(14)19-4/h7-8,10H,5-6,9H2,1-4H3,(H,16,17)
InChIKeyVMBAHODNAFWWJZ-UHFFFAOYSA-N
XLogP3.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4,5-tris(2-methylhexoxy)benzoic acid
CID 54423516
N-[[3,5-dimethoxy-4-(2-methylpentoxy)phenyl]methyl]ethanamine
CID 62266219
2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid
CID 62264681
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
4-(2-ethylsulfonylethoxy)-3,5-dimethoxybenzoic acid
CID 43807853
4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid
CID 43622519
5-chloro-3-methoxy-2-(2-methylbutoxy)benzoic acid
CID 113438799
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
2-(2-methylpentoxy)quinoline-4-carboxylic acid
CID 103283216
2-methoxy-5-(2-methylpentoxymethyl)benzoic acid
CID 103285867
2-[3-chloro-5-methoxy-4-(2-methylpentoxy)phenyl]ethanamine
CID 55055676

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid?
The IUPAC name of 3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid (CID 62265882) is 3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid.
What is the SMILES notation for 3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid?
The canonical SMILES for 3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid is CCCC(C)COc1c(OC)cc(C(=O)O)cc1OC.
What is the InChIKey of 3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid?
The InChIKey is VMBAHODNAFWWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-5-6-10(2)9-20-14-12(18-3)7-11(15(16)17)8-13(14)19-4/h7-8,10H,5-6,9H2,1-4H3,(H,16,17).
What are the key properties of 3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid?
3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid has a molecular weight of 282.34 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid is sourced from PubChem (CID 62265882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).