3-ethoxy-4-(4-methoxybutoxy)benzoic acid

C14H20O5 — CID 104647711

IUPAC3-ethoxy-4-(4-methoxybutoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCCCCOC
InChIInChI=1S/C14H20O5/c1-3-18-13-10-11(14(15)16)6-7-12(13)19-9-5-4-8-17-2/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,16)
InChIKeyGKFNVLULJNPCNH-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.59
Rot. Bonds9

About 3-ethoxy-4-(4-methoxybutoxy)benzoic acid

3-ethoxy-4-(4-methoxybutoxy)benzoic acid (PubChem CID 104647711) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-ethoxy-4-(4-methoxybutoxy)benzoic acid.

Molecular Properties

Compound Name3-ethoxy-4-(4-methoxybutoxy)benzoic acid
PubChem CID104647711
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name3-ethoxy-4-(4-methoxybutoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)ccc1OCCCCOC
InChIInChI=1S/C14H20O5/c1-3-18-13-10-11(14(15)16)6-7-12(13)19-9-5-4-8-17-2/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,16)
InChIKeyGKFNVLULJNPCNH-UHFFFAOYSA-N
XLogP2.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.59
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

3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid
CID 63928186
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-(3-ethoxypropoxy)-3-methoxybenzoic acid
CID 65175954
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride
CID 157266381
4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 22680515
3,4-bis(methoxymethoxy)benzoic acid
CID 10421835

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(4-methoxybutoxy)benzoic acid?
The IUPAC name of 3-ethoxy-4-(4-methoxybutoxy)benzoic acid (CID 104647711) is 3-ethoxy-4-(4-methoxybutoxy)benzoic acid.
What is the SMILES notation for 3-ethoxy-4-(4-methoxybutoxy)benzoic acid?
The canonical SMILES for 3-ethoxy-4-(4-methoxybutoxy)benzoic acid is CCOc1cc(C(=O)O)ccc1OCCCCOC.
What is the InChIKey of 3-ethoxy-4-(4-methoxybutoxy)benzoic acid?
The InChIKey is GKFNVLULJNPCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-18-13-10-11(14(15)16)6-7-12(13)19-9-5-4-8-17-2/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,16).
What are the key properties of 3-ethoxy-4-(4-methoxybutoxy)benzoic acid?
3-ethoxy-4-(4-methoxybutoxy)benzoic acid has a molecular weight of 268.31 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(4-methoxybutoxy)benzoic acid is sourced from PubChem (CID 104647711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).