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

C12H20O4 — CID 100994944

IUPAC(3S,5R)-3,5-bis(methoxymethoxy)oct-1-en-7-yne
SMILESC#CC[C@H](C[C@@H](C=C)OCOC)OCOC
InChIInChI=1S/C12H20O4/c1-5-7-12(16-10-14-4)8-11(6-2)15-9-13-3/h1,6,11-12H,2,7-10H2,3-4H3/t11-,12-/m1/s1
InChIKeyXPZPYCFBDPUWAJ-VXGBXAGGSA-N
MW228.29 g/mol
LogP1.56
Rot. Bonds10

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

(3S,5R)-3,5-bis(methoxymethoxy)oct-1-en-7-yne (PubChem CID 100994944) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3S,5R)-3,5-bis(methoxymethoxy)oct-1-en-7-yne.

Molecular Properties

Compound Name(3S,5R)-3,5-bis(methoxymethoxy)oct-1-en-7-yne
PubChem CID100994944
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3S,5R)-3,5-bis(methoxymethoxy)oct-1-en-7-yne
SMILESC#CC[C@H](C[C@@H](C=C)OCOC)OCOC
InChIInChI=1S/C12H20O4/c1-5-7-12(16-10-14-4)8-11(6-2)15-9-13-3/h1,6,11-12H,2,7-10H2,3-4H3/t11-,12-/m1/s1
InChIKeyXPZPYCFBDPUWAJ-VXGBXAGGSA-N
XLogP1.56
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (3S,5R)-3,5-bis(methoxymethoxy)oct-1-en-7-yne?
The IUPAC name of (3S,5R)-3,5-bis(methoxymethoxy)oct-1-en-7-yne (CID 100994944) is (3S,5R)-3,5-bis(methoxymethoxy)oct-1-en-7-yne.
What is the SMILES notation for (3S,5R)-3,5-bis(methoxymethoxy)oct-1-en-7-yne?
The canonical SMILES for (3S,5R)-3,5-bis(methoxymethoxy)oct-1-en-7-yne is C#CC[C@H](C[C@@H](C=C)OCOC)OCOC.
What is the InChIKey of (3S,5R)-3,5-bis(methoxymethoxy)oct-1-en-7-yne?
The InChIKey is XPZPYCFBDPUWAJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-7-12(16-10-14-4)8-11(6-2)15-9-13-3/h1,6,11-12H,2,7-10H2,3-4H3/t11-,12-/m1/s1.
What are the key properties of (3S,5R)-3,5-bis(methoxymethoxy)oct-1-en-7-yne?
(3S,5R)-3,5-bis(methoxymethoxy)oct-1-en-7-yne has a molecular weight of 228.29 g/mol, XLogP of 1.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-bis(methoxymethoxy)oct-1-en-7-yne is sourced from PubChem (CID 100994944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).