2-(4-ethoxy-4-oxobutoxy)benzoic acid

C13H16O5 — CID 139610129

IUPAC2-(4-ethoxy-4-oxobutoxy)benzoic acid
SMILESCCOC(=O)CCCOc1ccccc1C(=O)O
InChIInChI=1S/C13H16O5/c1-2-17-12(14)8-5-9-18-11-7-4-3-6-10(11)13(15)16/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,16)
InChIKeyBJLWSJBGBDTVLP-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.11
Rot. Bonds7

About 2-(4-ethoxy-4-oxobutoxy)benzoic acid

2-(4-ethoxy-4-oxobutoxy)benzoic acid (PubChem CID 139610129) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(4-ethoxy-4-oxobutoxy)benzoic acid.

Molecular Properties

Compound Name2-(4-ethoxy-4-oxobutoxy)benzoic acid
PubChem CID139610129
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-(4-ethoxy-4-oxobutoxy)benzoic acid
SMILESCCOC(=O)CCCOc1ccccc1C(=O)O
InChIInChI=1S/C13H16O5/c1-2-17-12(14)8-5-9-18-11-7-4-3-6-10(11)13(15)16/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,16)
InChIKeyBJLWSJBGBDTVLP-UHFFFAOYSA-N
XLogP2.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.11
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

2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
2-(3-carboxypropoxy)benzoic acid
CID 14661645
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-(2-propanoyloxyethoxy)benzoic acid
CID 141005328
2-pentoxybenzoic acid;hydrochloride
CID 70416265
ethyl butanoate;phthalic acid
CID 175043682
2-ethoxybenzoic acid;zinc
CID 172723273
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid
CID 106954896
potassium;2-ethoxybenzoic acid;hydride
CID 175278645

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-4-oxobutoxy)benzoic acid?
The IUPAC name of 2-(4-ethoxy-4-oxobutoxy)benzoic acid (CID 139610129) is 2-(4-ethoxy-4-oxobutoxy)benzoic acid.
What is the SMILES notation for 2-(4-ethoxy-4-oxobutoxy)benzoic acid?
The canonical SMILES for 2-(4-ethoxy-4-oxobutoxy)benzoic acid is CCOC(=O)CCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-(4-ethoxy-4-oxobutoxy)benzoic acid?
The InChIKey is BJLWSJBGBDTVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-17-12(14)8-5-9-18-11-7-4-3-6-10(11)13(15)16/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,16).
What are the key properties of 2-(4-ethoxy-4-oxobutoxy)benzoic acid?
2-(4-ethoxy-4-oxobutoxy)benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-4-oxobutoxy)benzoic acid is sourced from PubChem (CID 139610129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).