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

C26H44O6 — CID 87860140

IUPAC2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
SMILESCCCCCCCc1c(OCCCCCC)c(OCCCCCC)c(O)c(O)c1C(=O)O
InChIInChI=1S/C26H44O6/c1-4-7-10-13-14-17-20-21(26(29)30)22(27)23(28)25(32-19-16-12-9-6-3)24(20)31-18-15-11-8-5-2/h27-28H,4-19H2,1-3H3,(H,29,30)
InChIKeyJAHLOFAPZSVHTL-UHFFFAOYSA-N
MW452.63 g/mol
LogP7.23
Rot. Bonds19

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

2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid (PubChem CID 87860140) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is 2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
PubChem CID87860140
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
SMILESCCCCCCCc1c(OCCCCCC)c(OCCCCCC)c(O)c(O)c1C(=O)O
InChIInChI=1S/C26H44O6/c1-4-7-10-13-14-17-20-21(26(29)30)22(27)23(28)25(32-19-16-12-9-6-3)24(20)31-18-15-11-8-5-2/h27-28H,4-19H2,1-3H3,(H,29,30)
InChIKeyJAHLOFAPZSVHTL-UHFFFAOYSA-N
XLogP7.23
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 57.23
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
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
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
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
2,3-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 2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid?
The IUPAC name of 2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid (CID 87860140) is 2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid.
What is the SMILES notation for 2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid?
The canonical SMILES for 2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid is CCCCCCCc1c(OCCCCCC)c(OCCCCCC)c(O)c(O)c1C(=O)O.
What is the InChIKey of 2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid?
The InChIKey is JAHLOFAPZSVHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O6/c1-4-7-10-13-14-17-20-21(26(29)30)22(27)23(28)25(32-19-16-12-9-6-3)24(20)31-18-15-11-8-5-2/h27-28H,4-19H2,1-3H3,(H,29,30).
What are the key properties of 2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid?
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid has a molecular weight of 452.63 g/mol, XLogP of 7.23, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid is sourced from PubChem (CID 87860140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).