2,6-dihydroxy-3-pentylbenzoic acid

C12H16O4 — CID 91382378

IUPAC2,6-dihydroxy-3-pentylbenzoic acid
SMILESCCCCCc1ccc(O)c(C(=O)O)c1O
InChIInChI=1S/C12H16O4/c1-2-3-4-5-8-6-7-9(13)10(11(8)14)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)
InChIKeyPPSADNJUELZTKM-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.53
Rot. Bonds5

About 2,6-dihydroxy-3-pentylbenzoic acid

2,6-dihydroxy-3-pentylbenzoic acid (PubChem CID 91382378) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2,6-dihydroxy-3-pentylbenzoic acid.

Molecular Properties

Compound Name2,6-dihydroxy-3-pentylbenzoic acid
PubChem CID91382378
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2,6-dihydroxy-3-pentylbenzoic acid
SMILESCCCCCc1ccc(O)c(C(=O)O)c1O
InChIInChI=1S/C12H16O4/c1-2-3-4-5-8-6-7-9(13)10(11(8)14)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)
InChIKeyPPSADNJUELZTKM-UHFFFAOYSA-N
XLogP2.53
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dihydroxy-3-propylbenzoic acid
CID 67658629
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
6-(9-hexoxynonyl)-2,3-dihydroxybenzoic acid
CID 69498679
4-dodecyl-2,3-dihydroxybenzoic acid
CID 21475788
6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid
CID 69498453
2-pentylnaphthalene-1-carboxylic acid
CID 67806914
2-hydroxy-6-(12-oxoheptadecyl)benzoic acid
CID 146683504
2,6-dihydroxy-3-pentylbenzaldehyde
CID 87948627
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104
3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid
CID 21475806

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-3-pentylbenzoic acid?
The IUPAC name of 2,6-dihydroxy-3-pentylbenzoic acid (CID 91382378) is 2,6-dihydroxy-3-pentylbenzoic acid.
What is the SMILES notation for 2,6-dihydroxy-3-pentylbenzoic acid?
The canonical SMILES for 2,6-dihydroxy-3-pentylbenzoic acid is CCCCCc1ccc(O)c(C(=O)O)c1O.
What is the InChIKey of 2,6-dihydroxy-3-pentylbenzoic acid?
The InChIKey is PPSADNJUELZTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-3-4-5-8-6-7-9(13)10(11(8)14)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16).
What are the key properties of 2,6-dihydroxy-3-pentylbenzoic acid?
2,6-dihydroxy-3-pentylbenzoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-3-pentylbenzoic acid is sourced from PubChem (CID 91382378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).