(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne

C13H22O4 — CID 164994193

IUPAC(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne
SMILESC#CC[C@@H](OCOC)[C@@H](C)[C@@H](C=C)OCOC
InChIInChI=1S/C13H22O4/c1-6-8-13(17-10-15-5)11(3)12(7-2)16-9-14-4/h1,7,11-13H,2,8-10H2,3-5H3/t11-,12+,13+/m0/s1
InChIKeyXIIJSGKTVXUUKX-YNEHKIRRSA-N
MW242.31 g/mol
LogP1.81
Rot. Bonds10

About (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne

(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne (PubChem CID 164994193) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne.

Molecular Properties

Compound Name(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne
PubChem CID164994193
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne
SMILESC#CC[C@@H](OCOC)[C@@H](C)[C@@H](C=C)OCOC
InChIInChI=1S/C13H22O4/c1-6-8-13(17-10-15-5)11(3)12(7-2)16-9-14-4/h1,7,11-13H,2,8-10H2,3-5H3/t11-,12+,13+/m0/s1
InChIKeyXIIJSGKTVXUUKX-YNEHKIRRSA-N
XLogP1.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.81
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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Related Compounds

(3S,4R,5S,6S)-3,5-dimethoxy-7-(methoxymethoxy)-4,6-dimethylhept-1-ene
CID 23635077
(4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane
CID 10535820
(4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane
CID 10679356
(2S,3R)-2-[(1R)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol
CID 11053011
(2R,3R)-2-[(1S)-1-(methoxymethoxy)prop-2-enyl]hex-5-yne-1,3-diol
CID 57438884
lithium;(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne;butane;(4R,5R,6R)-1,1-dibromo-4,6-bis(methoxymethoxy)-5-methylocta-1,7-diene;methane
CID 165033009
(4R,6R)-4-ethenyl-2,2,5,5-tetramethyl-6-prop-2-ynyl-1,3-dioxane
CID 10943699
(4S,6R)-4-ethenyl-2,2,5,5-tetramethyl-6-prop-2-ynyl-1,3-dioxane
CID 10943700
(3S,5R)-3,5-bis(2-methoxyethoxymethoxy)oct-1-en-7-yne
CID 11088382
3-(Methoxymethoxy)-4,4-dimethylhept-1-en-6-yne
CID 14465181
(4S,5R)-4-ethynyl-5-(methoxymethoxy)non-1-ene
CID 15416759
5,5-Dimethyloct-1-en-7-yn-3-yl methyl carbonate
CID 15726912

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne?
The IUPAC name of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne (CID 164994193) is (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne.
What is the SMILES notation for (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne?
The canonical SMILES for (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne is C#CC[C@@H](OCOC)[C@@H](C)[C@@H](C=C)OCOC.
What is the InChIKey of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne?
The InChIKey is XIIJSGKTVXUUKX-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-8-13(17-10-15-5)11(3)12(7-2)16-9-14-4/h1,7,11-13H,2,8-10H2,3-5H3/t11-,12+,13+/m0/s1.
What are the key properties of (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne?
(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne has a molecular weight of 242.31 g/mol, XLogP of 1.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne is sourced from PubChem (CID 164994193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).