2-(3-carboxypropoxy)benzoic acid

C11H12O5 — CID 14661645

IUPAC2-(3-carboxypropoxy)benzoic acid
SMILESO=C(O)CCCOc1ccccc1C(=O)O
InChIInChI=1S/C11H12O5/c12-10(13)6-3-7-16-9-5-2-1-4-8(9)11(14)15/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)
InChIKeyVWAOBANBUSZCJA-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.63
Rot. Bonds6

About 2-(3-carboxypropoxy)benzoic acid

2-(3-carboxypropoxy)benzoic acid (PubChem CID 14661645) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-(3-carboxypropoxy)benzoic acid.

Molecular Properties

Compound Name2-(3-carboxypropoxy)benzoic acid
PubChem CID14661645
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name2-(3-carboxypropoxy)benzoic acid
SMILESO=C(O)CCCOc1ccccc1C(=O)O
InChIInChI=1S/C11H12O5/c12-10(13)6-3-7-16-9-5-2-1-4-8(9)11(14)15/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)
InChIKeyVWAOBANBUSZCJA-UHFFFAOYSA-N
XLogP1.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenoxybutoxy)benzoic acid
CID 67413317
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-(4-morpholin-4-yl-4-oxobutoxy)benzoic acid
CID 43214310

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypropoxy)benzoic acid?
The IUPAC name of 2-(3-carboxypropoxy)benzoic acid (CID 14661645) is 2-(3-carboxypropoxy)benzoic acid.
What is the SMILES notation for 2-(3-carboxypropoxy)benzoic acid?
The canonical SMILES for 2-(3-carboxypropoxy)benzoic acid is O=C(O)CCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-carboxypropoxy)benzoic acid?
The InChIKey is VWAOBANBUSZCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c12-10(13)6-3-7-16-9-5-2-1-4-8(9)11(14)15/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15).
What are the key properties of 2-(3-carboxypropoxy)benzoic acid?
2-(3-carboxypropoxy)benzoic acid has a molecular weight of 224.21 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypropoxy)benzoic acid is sourced from PubChem (CID 14661645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).