4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane

C22H36O4 — CID 75166181

IUPAC4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCCCC1OC(C)(C)OC1CC#CC#CCOC(C)(C)OC
InChIInChI=1S/C22H36O4/c1-7-8-9-10-13-16-19-20(26-22(4,5)25-19)17-14-11-12-15-18-24-21(2,3)23-6/h19-20H,7-10,13,16-18H2,1-6H3
InChIKeyOIQZMSOQVYLFQU-UHFFFAOYSA-N
MW364.53 g/mol
LogP4.66
Rot. Bonds10

About 4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane

4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 75166181) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID75166181
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCCCC1OC(C)(C)OC1CC#CC#CCOC(C)(C)OC
InChIInChI=1S/C22H36O4/c1-7-8-9-10-13-16-19-20(26-22(4,5)25-19)17-14-11-12-15-18-24-21(2,3)23-6/h19-20H,7-10,13,16-18H2,1-6H3
InChIKeyOIQZMSOQVYLFQU-UHFFFAOYSA-N
XLogP4.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane with MolForge

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Related Compounds

8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol
CID 46184414
8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one
CID 91154566
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one
CID 10757803
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
[(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 56970325
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749
6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-one
CID 89257274
(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
CID 11782144
tert-butyl-[[(4S,5R)-2,2-dimethyl-5-non-2-ynyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 11089942
[(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate
CID 123567766
1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol
CID 70643078

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane (CID 75166181) is 4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane is CCCCCCCC1OC(C)(C)OC1CC#CC#CCOC(C)(C)OC.
What is the InChIKey of 4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is OIQZMSOQVYLFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-7-8-9-10-13-16-19-20(26-22(4,5)25-19)17-14-11-12-15-18-24-21(2,3)23-6/h19-20H,7-10,13,16-18H2,1-6H3.
What are the key properties of 4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane?
4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 364.53 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 75166181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).