2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid

C24H40O5 — CID 87860397

IUPAC2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid
SMILESCCCCCCCCCc1cc(O)c(O)c(C(=O)O)c1OCCCCCCCC
InChIInChI=1S/C24H40O5/c1-3-5-7-9-11-12-14-16-19-18-20(25)22(26)21(24(27)28)23(19)29-17-15-13-10-8-6-4-2/h18,25-26H,3-17H2,1-2H3,(H,27,28)
InChIKeyAJSVIIFKCXCYBO-UHFFFAOYSA-N
MW408.58 g/mol
LogP6.83
Rot. Bonds17

About 2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid

2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid (PubChem CID 87860397) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid
PubChem CID87860397
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid
SMILESCCCCCCCCCc1cc(O)c(O)c(C(=O)O)c1OCCCCCCCC
InChIInChI=1S/C24H40O5/c1-3-5-7-9-11-12-14-16-19-18-20(25)22(26)21(24(27)28)23(19)29-17-15-13-10-8-6-4-2/h18,25-26H,3-17H2,1-2H3,(H,27,28)
InChIKeyAJSVIIFKCXCYBO-UHFFFAOYSA-N
XLogP6.83
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-6-nonoxy-5-octylbenzoic acid
CID 87860647
5-butyl-2,3-dihydroxy-6-methoxybenzoic acid
CID 87859493
2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
6-(9-hexoxynonyl)-2,3-dihydroxybenzoic acid
CID 69498679
2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
CID 87859914
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid?
The IUPAC name of 2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid (CID 87860397) is 2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid.
What is the SMILES notation for 2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid?
The canonical SMILES for 2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid is CCCCCCCCCc1cc(O)c(O)c(C(=O)O)c1OCCCCCCCC.
What is the InChIKey of 2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid?
The InChIKey is AJSVIIFKCXCYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5/c1-3-5-7-9-11-12-14-16-19-18-20(25)22(26)21(24(27)28)23(19)29-17-15-13-10-8-6-4-2/h18,25-26H,3-17H2,1-2H3,(H,27,28).
What are the key properties of 2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid?
2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid has a molecular weight of 408.58 g/mol, XLogP of 6.83, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid is sourced from PubChem (CID 87860397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).