(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne

C17H30O7 — CID 162517831

IUPAC(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne
SMILESC#CC[C@@H](OCOC)[C@@H](OCCCOCOC)[C@@H](C=C)OCOC
InChIInChI=1S/C17H30O7/c1-6-9-16(24-14-20-5)17(15(7-2)23-13-19-4)22-11-8-10-21-12-18-3/h1,7,15-17H,2,8-14H2,3-5H3/t15-,16-,17+/m1/s1
InChIKeyRWNYNLDBUISQLI-ZACQAIPSSA-N
MW346.42 g/mol
LogP1.57
Rot. Bonds17

About (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne

(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne (PubChem CID 162517831) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne.

Molecular Properties

Compound Name(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne
PubChem CID162517831
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Name(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne
SMILESC#CC[C@@H](OCOC)[C@@H](OCCCOCOC)[C@@H](C=C)OCOC
InChIInChI=1S/C17H30O7/c1-6-9-16(24-14-20-5)17(15(7-2)23-13-19-4)22-11-8-10-21-12-18-3/h1,7,15-17H,2,8-14H2,3-5H3/t15-,16-,17+/m1/s1
InChIKeyRWNYNLDBUISQLI-ZACQAIPSSA-N
XLogP1.57
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.57
H-Bond Donors ≤ 50
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 (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne?
The IUPAC name of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne (CID 162517831) is (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne.
What is the SMILES notation for (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne?
The canonical SMILES for (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne is C#CC[C@@H](OCOC)[C@@H](OCCCOCOC)[C@@H](C=C)OCOC.
What is the InChIKey of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne?
The InChIKey is RWNYNLDBUISQLI-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H30O7/c1-6-9-16(24-14-20-5)17(15(7-2)23-13-19-4)22-11-8-10-21-12-18-3/h1,7,15-17H,2,8-14H2,3-5H3/t15-,16-,17+/m1/s1.
What are the key properties of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne?
(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne has a molecular weight of 346.42 g/mol, XLogP of 1.57, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne is sourced from PubChem (CID 162517831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).