(4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol

C16H28O7 — CID 10991189

IUPAC(4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol
SMILESC#CC[C@@H](O)[C@@H](OCOCCOC)[C@@H](C=C)OCOCCOC
InChIInChI=1S/C16H28O7/c1-5-7-14(17)16(23-13-21-11-9-19-4)15(6-2)22-12-20-10-8-18-3/h1,6,14-17H,2,7-13H2,3-4H3/t14-,15-,16-/m1/s1
InChIKeyAFNLOGXLMWVQNY-BZUAXINKSA-N
MW332.39 g/mol
LogP0.57
Rot. Bonds16

About (4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol

(4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol (PubChem CID 10991189) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is (4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol.

Molecular Properties

Compound Name(4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol
PubChem CID10991189
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name(4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol
SMILESC#CC[C@@H](O)[C@@H](OCOCCOC)[C@@H](C=C)OCOCCOC
InChIInChI=1S/C16H28O7/c1-5-7-14(17)16(23-13-21-11-9-19-4)15(6-2)22-12-20-10-8-18-3/h1,6,14-17H,2,7-13H2,3-4H3/t14-,15-,16-/m1/s1
InChIKeyAFNLOGXLMWVQNY-BZUAXINKSA-N
XLogP0.57
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol?
The IUPAC name of (4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol (CID 10991189) is (4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol.
What is the SMILES notation for (4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol?
The canonical SMILES for (4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol is C#CC[C@@H](O)[C@@H](OCOCCOC)[C@@H](C=C)OCOCCOC.
What is the InChIKey of (4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol?
The InChIKey is AFNLOGXLMWVQNY-BZUAXINKSA-N. The full InChI is InChI=1S/C16H28O7/c1-5-7-14(17)16(23-13-21-11-9-19-4)15(6-2)22-12-20-10-8-18-3/h1,6,14-17H,2,7-13H2,3-4H3/t14-,15-,16-/m1/s1.
What are the key properties of (4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol?
(4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol has a molecular weight of 332.39 g/mol, XLogP of 0.57, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol is sourced from PubChem (CID 10991189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).