3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid

C34H60O6 — CID 87859692

IUPAC3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
SMILESCCCCCCCCCCOc1c(O)c(O)c(C(=O)O)c(CCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C34H60O6/c1-4-7-10-13-15-17-20-23-26-39-32-28(25-22-19-12-9-6-3)29(34(37)38)30(35)31(36)33(32)40-27-24-21-18-16-14-11-8-5-2/h35-36H,4-27H2,1-3H3,(H,37,38)
InChIKeySAMRMQKJXYSYOK-UHFFFAOYSA-N
MW564.85 g/mol
LogP10.35
Rot. Bonds27

About 3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid

3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid (PubChem CID 87859692) has the molecular formula C34H60O6 and a molecular weight of 564.85 g/mol. Its IUPAC name is 3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
PubChem CID87859692
Molecular FormulaC34H60O6
Molecular Weight564.85 g/mol
Exact Mass564.44
IUPAC Name3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
SMILESCCCCCCCCCCOc1c(O)c(O)c(C(=O)O)c(CCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C34H60O6/c1-4-7-10-13-15-17-20-23-26-39-32-28(25-22-19-12-9-6-3)29(34(37)38)30(35)31(36)33(32)40-27-24-21-18-16-14-11-8-5-2/h35-36H,4-27H2,1-3H3,(H,37,38)
InChIKeySAMRMQKJXYSYOK-UHFFFAOYSA-N
XLogP10.35
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.85
LogP ≤ 510.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid
CID 87860434
3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol
CID 154435391
3,4,5-triheptoxy-6-hexylbenzene-1,2-diol
CID 154435459
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
2,3-dibutyl-4-decoxy-5-decylperoxy-6-hydroxybenzoic acid
CID 87859385
(2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate
CID 87859438

Frequently Asked Questions

What is the IUPAC name of 3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid?
The IUPAC name of 3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid (CID 87859692) is 3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid.
What is the SMILES notation for 3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid?
The canonical SMILES for 3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid is CCCCCCCCCCOc1c(O)c(O)c(C(=O)O)c(CCCCCCC)c1OCCCCCCCCCC.
What is the InChIKey of 3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid?
The InChIKey is SAMRMQKJXYSYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O6/c1-4-7-10-13-15-17-20-23-26-39-32-28(25-22-19-12-9-6-3)29(34(37)38)30(35)31(36)33(32)40-27-24-21-18-16-14-11-8-5-2/h35-36H,4-27H2,1-3H3,(H,37,38).
What are the key properties of 3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid?
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid has a molecular weight of 564.85 g/mol, XLogP of 10.35, 27 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid is sourced from PubChem (CID 87859692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).