3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate

C18H26O4 — CID 122206548

IUPAC3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate
SMILESC#CCCC(OC(=O)C(C)(C)C)C(C#C)OC(=O)C(C)(C)C
InChIInChI=1S/C18H26O4/c1-9-11-12-14(22-16(20)18(6,7)8)13(10-2)21-15(19)17(3,4)5/h1-2,13-14H,11-12H2,3-8H3
InChIKeyZBIZMAONPOFZGR-UHFFFAOYSA-N
MW306.40 g/mol
LogP2.95
Rot. Bonds5

About 3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate

3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate (PubChem CID 122206548) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate
PubChem CID122206548
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate
SMILESC#CCCC(OC(=O)C(C)(C)C)C(C#C)OC(=O)C(C)(C)C
InChIInChI=1S/C18H26O4/c1-9-11-12-14(22-16(20)18(6,7)8)13(10-2)21-15(19)17(3,4)5/h1-2,13-14H,11-12H2,3-8H3
InChIKeyZBIZMAONPOFZGR-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate with MolForge

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Related Compounds

bis(hex-5-yn-2-yl) carbonate
CID 89437544
2-methoxy-2-methylhept-6-yn-3-ol
CID 79197065
methyl 2,2-dimethylhex-5-ynoate
CID 122240223
trimethyl 2-but-3-ynyl-1-hydroxypropane-1,1,3-tricarboxylate
CID 100929878
pentan-3-yl 2,2-dimethylpropanoate
CID 58621886
[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]propan-2-yl] 2,2-dimethylpropanoate
CID 89221674
diaminomethyl 2,2-dimethylpropanoate
CID 163435332
[(2S)-1-chloro-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 18639920
2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate
CID 531140
(4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate
CID 91314950
1-hydroxypentyl 2,2-dimethylpropanoate
CID 141093602
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid
CID 135039835

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate?
The IUPAC name of 3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate (CID 122206548) is 3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate?
The canonical SMILES for 3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate is C#CCCC(OC(=O)C(C)(C)C)C(C#C)OC(=O)C(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate?
The InChIKey is ZBIZMAONPOFZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-9-11-12-14(22-16(20)18(6,7)8)13(10-2)21-15(19)17(3,4)5/h1-2,13-14H,11-12H2,3-8H3.
What are the key properties of 3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate?
3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate has a molecular weight of 306.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyloxy)octa-1,7-diyn-4-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 122206548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).