(3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne

C20H36O9 — CID 11811856

IUPAC(3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne
SMILESC#CC[C@@H](OCOCCOC)[C@@H](OCOCCOC)[C@@H](C=C)OCOCCOC
InChIInChI=1S/C20H36O9/c1-6-8-19(28-16-25-13-10-22-4)20(29-17-26-14-11-23-5)18(7-2)27-15-24-12-9-21-3/h1,7,18-20H,2,8-17H2,3-5H3/t18-,19-,20+/m1/s1
InChIKeyMZSCLTBUOUEUHQ-AQNXPRMDSA-N
MW420.50 g/mol
LogP1.21
Rot. Bonds22

About (3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne

(3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne (PubChem CID 11811856) has the molecular formula C20H36O9 and a molecular weight of 420.50 g/mol. Its IUPAC name is (3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne.

Molecular Properties

Compound Name(3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne
PubChem CID11811856
Molecular FormulaC20H36O9
Molecular Weight420.50 g/mol
Exact Mass420.24
IUPAC Name(3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne
SMILESC#CC[C@@H](OCOCCOC)[C@@H](OCOCCOC)[C@@H](C=C)OCOCCOC
InChIInChI=1S/C20H36O9/c1-6-8-19(28-16-25-13-10-22-4)20(29-17-26-14-11-23-5)18(7-2)27-15-24-12-9-21-3/h1,7,18-20H,2,8-17H2,3-5H3/t18-,19-,20+/m1/s1
InChIKeyMZSCLTBUOUEUHQ-AQNXPRMDSA-N
XLogP1.21
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne?
The IUPAC name of (3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne (CID 11811856) is (3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne.
What is the SMILES notation for (3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne?
The canonical SMILES for (3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne is C#CC[C@@H](OCOCCOC)[C@@H](OCOCCOC)[C@@H](C=C)OCOCCOC.
What is the InChIKey of (3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne?
The InChIKey is MZSCLTBUOUEUHQ-AQNXPRMDSA-N. The full InChI is InChI=1S/C20H36O9/c1-6-8-19(28-16-25-13-10-22-4)20(29-17-26-14-11-23-5)18(7-2)27-15-24-12-9-21-3/h1,7,18-20H,2,8-17H2,3-5H3/t18-,19-,20+/m1/s1.
What are the key properties of (3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne?
(3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne has a molecular weight of 420.50 g/mol, XLogP of 1.21, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne is sourced from PubChem (CID 11811856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).