(3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne

C16H28O6 — CID 11088382

IUPAC(3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne
SMILESC#CC[C@H](C[C@@H](C=C)OCOCCOC)OCOCCOC
InChIInChI=1S/C16H28O6/c1-5-7-16(22-14-20-11-9-18-4)12-15(6-2)21-13-19-10-8-17-3/h1,6,15-16H,2,7-14H2,3-4H3/t15-,16-/m1/s1
InChIKeyCWJDIGLSOUSPBA-HZPDHXFCSA-N
MW316.39 g/mol
LogP1.60
Rot. Bonds16

About (3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne

(3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne (PubChem CID 11088382) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is (3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne.

Molecular Properties

Compound Name(3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne
PubChem CID11088382
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name(3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne
SMILESC#CC[C@H](C[C@@H](C=C)OCOCCOC)OCOCCOC
InChIInChI=1S/C16H28O6/c1-5-7-16(22-14-20-11-9-18-4)12-15(6-2)21-13-19-10-8-17-3/h1,6,15-16H,2,7-14H2,3-4H3/t15-,16-/m1/s1
InChIKeyCWJDIGLSOUSPBA-HZPDHXFCSA-N
XLogP1.60
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne with MolForge

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Related Compounds

(4S,5R)-4-but-3-ynyl-5-ethenyl-2,2-dimethyl-1,3-dioxolane
CID 139249347
[(3R,4R,5R)-3,5-bis(methoxymethoxy)oct-1-en-7-yn-4-yl]oxy-triethylsilane
CID 162517824
(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne
CID 162517831
3,5-Bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]oct-1-en-7-yne
CID 169762141
(4R,5R,6R)-5,6-bis(2-methoxyethoxymethoxy)oct-7-en-1-yn-4-ol
CID 10991189
(3R,4R,5R)-3,4,5-tris(2-methoxyethoxymethoxy)oct-1-en-7-yne
CID 11811856
(3S,5R)-3,5-bis(methoxymethoxy)oct-1-en-7-yne
CID 100994944
3-(Ethoxymethoxy)hept-1-en-6-yne
CID 101073789
(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne
CID 164994193

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne?
The IUPAC name of (3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne (CID 11088382) is (3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne.
What is the SMILES notation for (3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne?
The canonical SMILES for (3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne is C#CC[C@H](C[C@@H](C=C)OCOCCOC)OCOCCOC.
What is the InChIKey of (3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne?
The InChIKey is CWJDIGLSOUSPBA-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H28O6/c1-5-7-16(22-14-20-11-9-18-4)12-15(6-2)21-13-19-10-8-17-3/h1,6,15-16H,2,7-14H2,3-4H3/t15-,16-/m1/s1.
What are the key properties of (3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne?
(3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne has a molecular weight of 316.39 g/mol, XLogP of 1.60, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne is sourced from PubChem (CID 11088382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).