2-(3-pentoxypropoxy)benzoic acid

C15H22O4 — CID 63074508

IUPAC2-(3-pentoxypropoxy)benzoic acid
SMILESCCCCCOCCCOc1ccccc1C(=O)O
InChIInChI=1S/C15H22O4/c1-2-3-6-10-18-11-7-12-19-14-9-5-4-8-13(14)15(16)17/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,16,17)
InChIKeyRYCHKLWILLBWNT-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.36
Rot. Bonds10

About 2-(3-pentoxypropoxy)benzoic acid

2-(3-pentoxypropoxy)benzoic acid (PubChem CID 63074508) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(3-pentoxypropoxy)benzoic acid.

Molecular Properties

Compound Name2-(3-pentoxypropoxy)benzoic acid
PubChem CID63074508
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-(3-pentoxypropoxy)benzoic acid
SMILESCCCCCOCCCOc1ccccc1C(=O)O
InChIInChI=1S/C15H22O4/c1-2-3-6-10-18-11-7-12-19-14-9-5-4-8-13(14)15(16)17/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,16,17)
InChIKeyRYCHKLWILLBWNT-UHFFFAOYSA-N
XLogP3.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-butoxybenzoic acid;carbonic acid
CID 137455653
2-(2-pentoxybenzoyl)oxybenzoic acid
CID 54855144
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
1-[2-(2-hexoxyethoxy)phenyl]ethanone
CID 43793758
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid
CID 23618020
2-pentoxybenzoic acid;pentyl 2-phenylacetate
CID 161192270
2-(2-heptoxyphenyl)benzoic acid
CID 70433575

Frequently Asked Questions

What is the IUPAC name of 2-(3-pentoxypropoxy)benzoic acid?
The IUPAC name of 2-(3-pentoxypropoxy)benzoic acid (CID 63074508) is 2-(3-pentoxypropoxy)benzoic acid.
What is the SMILES notation for 2-(3-pentoxypropoxy)benzoic acid?
The canonical SMILES for 2-(3-pentoxypropoxy)benzoic acid is CCCCCOCCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-pentoxypropoxy)benzoic acid?
The InChIKey is RYCHKLWILLBWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-2-3-6-10-18-11-7-12-19-14-9-5-4-8-13(14)15(16)17/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,16,17).
What are the key properties of 2-(3-pentoxypropoxy)benzoic acid?
2-(3-pentoxypropoxy)benzoic acid has a molecular weight of 266.34 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pentoxypropoxy)benzoic acid is sourced from PubChem (CID 63074508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).