4-(3-ethoxypropoxy)-3-methoxybenzoic acid

C13H18O5 — CID 65175954

IUPAC4-(3-ethoxypropoxy)-3-methoxybenzoic acid
SMILESCCOCCCOc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C13H18O5/c1-3-17-7-4-8-18-11-6-5-10(13(14)15)9-12(11)16-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)
InChIKeyJSOVWEVXVXJJOQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.20
Rot. Bonds8

About 4-(3-ethoxypropoxy)-3-methoxybenzoic acid

4-(3-ethoxypropoxy)-3-methoxybenzoic acid (PubChem CID 65175954) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-(3-ethoxypropoxy)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(3-ethoxypropoxy)-3-methoxybenzoic acid
PubChem CID65175954
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name4-(3-ethoxypropoxy)-3-methoxybenzoic acid
SMILESCCOCCCOc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C13H18O5/c1-3-17-7-4-8-18-11-6-5-10(13(14)15)9-12(11)16-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)
InChIKeyJSOVWEVXVXJJOQ-UHFFFAOYSA-N
XLogP2.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
CID 65093653
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-(3-ethoxypropoxy)-3-methoxyaniline
CID 65176717
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
3,4-di(tridecoxy)benzoic acid
CID 66940296
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypropoxy)-3-methoxybenzoic acid?
The IUPAC name of 4-(3-ethoxypropoxy)-3-methoxybenzoic acid (CID 65175954) is 4-(3-ethoxypropoxy)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(3-ethoxypropoxy)-3-methoxybenzoic acid?
The canonical SMILES for 4-(3-ethoxypropoxy)-3-methoxybenzoic acid is CCOCCCOc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-(3-ethoxypropoxy)-3-methoxybenzoic acid?
The InChIKey is JSOVWEVXVXJJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-17-7-4-8-18-11-6-5-10(13(14)15)9-12(11)16-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15).
What are the key properties of 4-(3-ethoxypropoxy)-3-methoxybenzoic acid?
4-(3-ethoxypropoxy)-3-methoxybenzoic acid has a molecular weight of 254.28 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropoxy)-3-methoxybenzoic acid is sourced from PubChem (CID 65175954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).