7-[2-[3-(1,6-dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol

C30H58O9 — CID 90788135

IUPAC7-[2-[3-(1,6-dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol
SMILESOCCCCCC(O)C(C=COC=CC(C(O)CCCCCO)C(O)CCCCCO)C(O)CCCCCO
InChIInChI=1S/C30H58O9/c31-19-9-1-5-13-27(35)25(28(36)14-6-2-10-20-32)17-23-39-24-18-26(29(37)15-7-3-11-21-33)30(38)16-8-4-12-22-34/h17-18,23-38H,1-16,19-22H2
InChIKeyCZTGEQYOVPCYSB-UHFFFAOYSA-N
MW562.79 g/mol
LogP2.92
Rot. Bonds28

About 7-[2-[3-(1,6-dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol

7-[2-[3-(1,6-dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol (PubChem CID 90788135) has the molecular formula C30H58O9 and a molecular weight of 562.79 g/mol. Its IUPAC name is 7-[2-[3-(1,6-dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol.

Molecular Properties

Compound Name7-[2-[3-(1,6-dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol
PubChem CID90788135
Molecular FormulaC30H58O9
Molecular Weight562.79 g/mol
Exact Mass562.41
IUPAC Name7-[2-[3-(1,6-dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol
SMILESOCCCCCC(O)C(C=COC=CC(C(O)CCCCCO)C(O)CCCCCO)C(O)CCCCCO
InChIInChI=1S/C30H58O9/c31-19-9-1-5-13-27(35)25(28(36)14-6-2-10-20-32)17-23-39-24-18-26(29(37)15-7-3-11-21-33)30(38)16-8-4-12-22-34/h17-18,23-38H,1-16,19-22H2
InChIKeyCZTGEQYOVPCYSB-UHFFFAOYSA-N
XLogP2.92
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 52.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(1,6-dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol?
The IUPAC name of 7-[2-[3-(1,6-dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol (CID 90788135) is 7-[2-[3-(1,6-dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol.
What is the SMILES notation for 7-[2-[3-(1,6-dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol?
The canonical SMILES for 7-[2-[3-(1,6-dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol is OCCCCCC(O)C(C=COC=CC(C(O)CCCCCO)C(O)CCCCCO)C(O)CCCCCO.
What is the InChIKey of 7-[2-[3-(1,6-dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol?
The InChIKey is CZTGEQYOVPCYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O9/c31-19-9-1-5-13-27(35)25(28(36)14-6-2-10-20-32)17-23-39-24-18-26(29(37)15-7-3-11-21-33)30(38)16-8-4-12-22-34/h17-18,23-38H,1-16,19-22H2.
What are the key properties of 7-[2-[3-(1,6-dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol?
7-[2-[3-(1,6-dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol has a molecular weight of 562.79 g/mol, XLogP of 2.92, 28 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(1,6-dihydroxyhexyl)-4,9-dihydroxynon-1-enoxy]ethenyl]tridecane-1,6,8,13-tetrol is sourced from PubChem (CID 90788135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).