2,3-dihydroxy-5,6-dioctylbenzoic acid

C23H38O4 — CID 87859104

IUPAC2,3-dihydroxy-5,6-dioctylbenzoic acid
SMILESCCCCCCCCc1cc(O)c(O)c(C(=O)O)c1CCCCCCCC
InChIInChI=1S/C23H38O4/c1-3-5-7-9-11-13-15-18-17-20(24)22(25)21(23(26)27)19(18)16-14-12-10-8-6-4-2/h17,24-25H,3-16H2,1-2H3,(H,26,27)
InChIKeyVUPVIOMMMPYCRH-UHFFFAOYSA-N
MW378.55 g/mol
LogP6.60
Rot. Bonds15

About 2,3-dihydroxy-5,6-dioctylbenzoic acid

2,3-dihydroxy-5,6-dioctylbenzoic acid (PubChem CID 87859104) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 2,3-dihydroxy-5,6-dioctylbenzoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-5,6-dioctylbenzoic acid
PubChem CID87859104
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name2,3-dihydroxy-5,6-dioctylbenzoic acid
SMILESCCCCCCCCc1cc(O)c(O)c(C(=O)O)c1CCCCCCCC
InChIInChI=1S/C23H38O4/c1-3-5-7-9-11-13-15-18-17-20(24)22(25)21(23(26)27)19(18)16-14-12-10-8-6-4-2/h17,24-25H,3-16H2,1-2H3,(H,26,27)
InChIKeyVUPVIOMMMPYCRH-UHFFFAOYSA-N
XLogP6.60
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
2,3-dihydroxy-5-nonyl-6-octoxybenzoic acid
CID 87860397
4-butyl-3,5-dipentylbenzene-1,2-diol
CID 87876480
2,3,4,5-tetradodecylphenol
CID 21465809
5-butyl-2,3-dihydroxy-6-methoxybenzoic acid
CID 87859493
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
5-butyl-4-pentyl-3-propylbenzene-1,2-diol
CID 87874763
3-nonyl-4-octylphthalic acid
CID 54095595
2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
3-nitro-4,5-dioctylbenzene-1,2-diol
CID 154435594
ethyl 2,3-dihydroxy-6-methyl-5-pentylbenzoate
CID 87874631

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-5,6-dioctylbenzoic acid?
The IUPAC name of 2,3-dihydroxy-5,6-dioctylbenzoic acid (CID 87859104) is 2,3-dihydroxy-5,6-dioctylbenzoic acid.
What is the SMILES notation for 2,3-dihydroxy-5,6-dioctylbenzoic acid?
The canonical SMILES for 2,3-dihydroxy-5,6-dioctylbenzoic acid is CCCCCCCCc1cc(O)c(O)c(C(=O)O)c1CCCCCCCC.
What is the InChIKey of 2,3-dihydroxy-5,6-dioctylbenzoic acid?
The InChIKey is VUPVIOMMMPYCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-3-5-7-9-11-13-15-18-17-20(24)22(25)21(23(26)27)19(18)16-14-12-10-8-6-4-2/h17,24-25H,3-16H2,1-2H3,(H,26,27).
What are the key properties of 2,3-dihydroxy-5,6-dioctylbenzoic acid?
2,3-dihydroxy-5,6-dioctylbenzoic acid has a molecular weight of 378.55 g/mol, XLogP of 6.60, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-5,6-dioctylbenzoic acid is sourced from PubChem (CID 87859104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).