2-[5-(2-carboxylatophenyl)pentyl]benzoate

C19H18O4-2 — CID 71439471

IUPAC2-[5-(2-carboxylatophenyl)pentyl]benzoate
SMILESO=C([O-])c1ccccc1CCCCCc1ccccc1C(=O)[O-]
InChIInChI=1S/C19H20O4/c20-18(21)16-12-6-4-10-14(16)8-2-1-3-9-15-11-5-7-13-17(15)19(22)23/h4-7,10-13H,1-3,8-9H2,(H,20,21)(H,22,23)/p-2
InChIKeyPRIIGXLHWZEMNP-UHFFFAOYSA-L
MW310.35 g/mol
LogP1.37
Rot. Bonds8

About 2-[5-(2-carboxylatophenyl)pentyl]benzoate

2-[5-(2-carboxylatophenyl)pentyl]benzoate (PubChem CID 71439471) has the molecular formula C19H18O4-2 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[5-(2-carboxylatophenyl)pentyl]benzoate.

Molecular Properties

Compound Name2-[5-(2-carboxylatophenyl)pentyl]benzoate
PubChem CID71439471
Molecular FormulaC19H18O4-2
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name2-[5-(2-carboxylatophenyl)pentyl]benzoate
SMILESO=C([O-])c1ccccc1CCCCCc1ccccc1C(=O)[O-]
InChIInChI=1S/C19H20O4/c20-18(21)16-12-6-4-10-14(16)8-2-1-3-9-15-11-5-7-13-17(15)19(22)23/h4-7,10-13H,1-3,8-9H2,(H,20,21)(H,22,23)/p-2
InChIKeyPRIIGXLHWZEMNP-UHFFFAOYSA-L
XLogP1.37
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
sodium 2-pentylbenzoate
CID 23698943
potassium 2-pentylbenzoate
CID 175429572
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
barium(2+);bis(2-propylbenzoate)
CID 101299930
bis(2-ethylbenzoate);lead(2+)
CID 101297382
barium(2+);bis(2-ethylbenzoate)
CID 101299927
CID 101317916
CID 101317916
CID 101317976
CID 101317976
CID 101318072
CID 101318072
disodium;3-hexadecylphthalate
CID 70534514

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-carboxylatophenyl)pentyl]benzoate?
The IUPAC name of 2-[5-(2-carboxylatophenyl)pentyl]benzoate (CID 71439471) is 2-[5-(2-carboxylatophenyl)pentyl]benzoate.
What is the SMILES notation for 2-[5-(2-carboxylatophenyl)pentyl]benzoate?
The canonical SMILES for 2-[5-(2-carboxylatophenyl)pentyl]benzoate is O=C([O-])c1ccccc1CCCCCc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[5-(2-carboxylatophenyl)pentyl]benzoate?
The InChIKey is PRIIGXLHWZEMNP-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H20O4/c20-18(21)16-12-6-4-10-14(16)8-2-1-3-9-15-11-5-7-13-17(15)19(22)23/h4-7,10-13H,1-3,8-9H2,(H,20,21)(H,22,23)/p-2.
What are the key properties of 2-[5-(2-carboxylatophenyl)pentyl]benzoate?
2-[5-(2-carboxylatophenyl)pentyl]benzoate has a molecular weight of 310.35 g/mol, XLogP of 1.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-carboxylatophenyl)pentyl]benzoate is sourced from PubChem (CID 71439471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).