2-[(2-pentylphenyl)methoxy]benzoic acid

C19H22O3 — CID 67780957

IUPAC2-[(2-pentylphenyl)methoxy]benzoic acid
SMILESCCCCCc1ccccc1COc1ccccc1C(=O)O
InChIInChI=1S/C19H22O3/c1-2-3-4-9-15-10-5-6-11-16(15)14-22-18-13-8-7-12-17(18)19(20)21/h5-8,10-13H,2-4,9,14H2,1H3,(H,20,21)
InChIKeyYILGYFXNGFCBKN-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.70
Rot. Bonds8

About 2-[(2-pentylphenyl)methoxy]benzoic acid

2-[(2-pentylphenyl)methoxy]benzoic acid (PubChem CID 67780957) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-[(2-pentylphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name2-[(2-pentylphenyl)methoxy]benzoic acid
PubChem CID67780957
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name2-[(2-pentylphenyl)methoxy]benzoic acid
SMILESCCCCCc1ccccc1COc1ccccc1C(=O)O
InChIInChI=1S/C19H22O3/c1-2-3-4-9-15-10-5-6-11-16(15)14-22-18-13-8-7-12-17(18)19(20)21/h5-8,10-13H,2-4,9,14H2,1H3,(H,20,21)
InChIKeyYILGYFXNGFCBKN-UHFFFAOYSA-N
XLogP4.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
CID 159889030
CID 159889030
azane;2-octylbenzoic acid
CID 70171834
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-[(2-benzylphenyl)methoxy]benzoic acid
CID 22362973
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987953
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
carboxy hydrogen carbonate;1,2-dioctylbenzene
CID 157253642
2-(3-pentoxypropoxy)benzoic acid
CID 63074508

Frequently Asked Questions

What is the IUPAC name of 2-[(2-pentylphenyl)methoxy]benzoic acid?
The IUPAC name of 2-[(2-pentylphenyl)methoxy]benzoic acid (CID 67780957) is 2-[(2-pentylphenyl)methoxy]benzoic acid.
What is the SMILES notation for 2-[(2-pentylphenyl)methoxy]benzoic acid?
The canonical SMILES for 2-[(2-pentylphenyl)methoxy]benzoic acid is CCCCCc1ccccc1COc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-pentylphenyl)methoxy]benzoic acid?
The InChIKey is YILGYFXNGFCBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-2-3-4-9-15-10-5-6-11-16(15)14-22-18-13-8-7-12-17(18)19(20)21/h5-8,10-13H,2-4,9,14H2,1H3,(H,20,21).
What are the key properties of 2-[(2-pentylphenyl)methoxy]benzoic acid?
2-[(2-pentylphenyl)methoxy]benzoic acid has a molecular weight of 298.38 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pentylphenyl)methoxy]benzoic acid is sourced from PubChem (CID 67780957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).