4-(5-hydroxypentoxycarbonyl)benzoic acid

C13H16O5 — CID 70119463

IUPAC4-(5-hydroxypentoxycarbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)OCCCCCO)cc1
InChIInChI=1S/C13H16O5/c14-8-2-1-3-9-18-13(17)11-6-4-10(5-7-11)12(15)16/h4-7,14H,1-3,8-9H2,(H,15,16)
InChIKeyJJVHCGKLZWAWKQ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.70
Rot. Bonds7

About 4-(5-hydroxypentoxycarbonyl)benzoic acid

4-(5-hydroxypentoxycarbonyl)benzoic acid (PubChem CID 70119463) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(5-hydroxypentoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-(5-hydroxypentoxycarbonyl)benzoic acid
PubChem CID70119463
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name4-(5-hydroxypentoxycarbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)OCCCCCO)cc1
InChIInChI=1S/C13H16O5/c14-8-2-1-3-9-18-13(17)11-6-4-10(5-7-11)12(15)16/h4-7,14H,1-3,8-9H2,(H,15,16)
InChIKeyJJVHCGKLZWAWKQ-UHFFFAOYSA-N
XLogP1.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
10-hydroxydecyl 4-(2-phenylphenyl)benzoate
CID 139650314
16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate
CID 139650319
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
4-hydroxybutyl 4-formylbenzoate
CID 88931744
2-hydroxyethyl 4-(6-hydroxyhexoxy)benzoate
CID 126733121
6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid
CID 170523791
4-hydroxybutyl pyridine-4-carboxylate
CID 126720845
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxypentoxycarbonyl)benzoic acid?
The IUPAC name of 4-(5-hydroxypentoxycarbonyl)benzoic acid (CID 70119463) is 4-(5-hydroxypentoxycarbonyl)benzoic acid.
What is the SMILES notation for 4-(5-hydroxypentoxycarbonyl)benzoic acid?
The canonical SMILES for 4-(5-hydroxypentoxycarbonyl)benzoic acid is O=C(O)c1ccc(C(=O)OCCCCCO)cc1.
What is the InChIKey of 4-(5-hydroxypentoxycarbonyl)benzoic acid?
The InChIKey is JJVHCGKLZWAWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c14-8-2-1-3-9-18-13(17)11-6-4-10(5-7-11)12(15)16/h4-7,14H,1-3,8-9H2,(H,15,16).
What are the key properties of 4-(5-hydroxypentoxycarbonyl)benzoic acid?
4-(5-hydroxypentoxycarbonyl)benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxypentoxycarbonyl)benzoic acid is sourced from PubChem (CID 70119463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).