2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid

C34H60O7 — CID 87860666

IUPAC2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
SMILESCCCCCCCOc1c(OCCCCCC)c(O)c(C(=O)O)c(OCCCCCCC)c1OCCCCCCC
InChIInChI=1S/C34H60O7/c1-5-9-13-17-21-24-38-30-28(34(36)37)29(35)31(39-25-20-16-12-8-4)33(41-27-23-19-15-11-7-3)32(30)40-26-22-18-14-10-6-2/h35H,5-27H2,1-4H3,(H,36,37)
InChIKeyJVMMCNRDEMVUOO-UHFFFAOYSA-N
MW580.85 g/mol
LogP10.10
Rot. Bonds28

About 2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid

2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid (PubChem CID 87860666) has the molecular formula C34H60O7 and a molecular weight of 580.85 g/mol. Its IUPAC name is 2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid.

Molecular Properties

Compound Name2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
PubChem CID87860666
Molecular FormulaC34H60O7
Molecular Weight580.85 g/mol
Exact Mass580.43
IUPAC Name2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
SMILESCCCCCCCOc1c(OCCCCCC)c(O)c(C(=O)O)c(OCCCCCCC)c1OCCCCCCC
InChIInChI=1S/C34H60O7/c1-5-9-13-17-21-24-38-30-28(34(36)37)29(35)31(39-25-20-16-12-8-4)33(41-27-23-19-15-11-7-3)32(30)40-26-22-18-14-10-6-2/h35H,5-27H2,1-4H3,(H,36,37)
InChIKeyJVMMCNRDEMVUOO-UHFFFAOYSA-N
XLogP10.10
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-4,5,6-tripropoxybenzoic acid
CID 87859914
5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87859707
5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid
CID 87859355
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid
CID 87860190
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
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
2,3,4,5-tetraethoxy-6-hydroxybenzoic acid
CID 87861005

Frequently Asked Questions

What is the IUPAC name of 2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid?
The IUPAC name of 2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid (CID 87860666) is 2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid.
What is the SMILES notation for 2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid?
The canonical SMILES for 2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid is CCCCCCCOc1c(OCCCCCC)c(O)c(C(=O)O)c(OCCCCCCC)c1OCCCCCCC.
What is the InChIKey of 2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid?
The InChIKey is JVMMCNRDEMVUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O7/c1-5-9-13-17-21-24-38-30-28(34(36)37)29(35)31(39-25-20-16-12-8-4)33(41-27-23-19-15-11-7-3)32(30)40-26-22-18-14-10-6-2/h35H,5-27H2,1-4H3,(H,36,37).
What are the key properties of 2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid?
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid has a molecular weight of 580.85 g/mol, XLogP of 10.10, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid is sourced from PubChem (CID 87860666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).