5,5-dimethyloct-1-en-7-yn-3-yl methyl carbonate

C12H18O3 — CID 15726912

IUPAC5,5-dimethyloct-1-en-7-yn-3-yl methyl carbonate
SMILESC#CCC(C)(C)CC(C=C)OC(=O)OC
InChIInChI=1S/C12H18O3/c1-6-8-12(3,4)9-10(7-2)15-11(13)14-5/h1,7,10H,2,8-9H2,3-5H3
InChIKeyJDAKIMYMSWUAPD-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.76
Rot. Bonds5

About 5,5-dimethyloct-1-en-7-yn-3-yl methyl carbonate

5,5-dimethyloct-1-en-7-yn-3-yl methyl carbonate (PubChem CID 15726912) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 5,5-dimethyloct-1-en-7-yn-3-yl methyl carbonate.

Molecular Properties

Compound Name5,5-dimethyloct-1-en-7-yn-3-yl methyl carbonate
PubChem CID15726912
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name5,5-dimethyloct-1-en-7-yn-3-yl methyl carbonate
SMILESC#CCC(C)(C)CC(C=C)OC(=O)OC
InChIInChI=1S/C12H18O3/c1-6-8-12(3,4)9-10(7-2)15-11(13)14-5/h1,7,10H,2,8-9H2,3-5H3
InChIKeyJDAKIMYMSWUAPD-UHFFFAOYSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-Tert-butyl-6-ethenyl-1,3-dioxan-2-one
CID 13868629
4,4-Dimethylhept-1-en-3-yl (3-ethenyldioxiran-3-yl) carbonate
CID 145802435
(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
(4R,6S)-4-tert-butyl-6-ethenyl-1,3-dioxan-2-one
CID 11084541
3-(Methoxymethoxy)-4,4-dimethylhept-1-en-6-yne
CID 14465181
5,5-Dimethyloct-1-en-7-yn-3-yl acetate
CID 100963438
3-(Ethoxymethoxy)-4,4-dimethylhept-1-en-6-yne
CID 101073797
(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methyloct-1-en-7-yne
CID 164994193

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyloct-1-en-7-yn-3-yl methyl carbonate?
The IUPAC name of 5,5-dimethyloct-1-en-7-yn-3-yl methyl carbonate (CID 15726912) is 5,5-dimethyloct-1-en-7-yn-3-yl methyl carbonate.
What is the SMILES notation for 5,5-dimethyloct-1-en-7-yn-3-yl methyl carbonate?
The canonical SMILES for 5,5-dimethyloct-1-en-7-yn-3-yl methyl carbonate is C#CCC(C)(C)CC(C=C)OC(=O)OC.
What is the InChIKey of 5,5-dimethyloct-1-en-7-yn-3-yl methyl carbonate?
The InChIKey is JDAKIMYMSWUAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-6-8-12(3,4)9-10(7-2)15-11(13)14-5/h1,7,10H,2,8-9H2,3-5H3.
What are the key properties of 5,5-dimethyloct-1-en-7-yn-3-yl methyl carbonate?
5,5-dimethyloct-1-en-7-yn-3-yl methyl carbonate has a molecular weight of 210.27 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyloct-1-en-7-yn-3-yl methyl carbonate is sourced from PubChem (CID 15726912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).