8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate

C22H32O4 — CID 134940713

IUPAC8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate
SMILESCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC#CC#CC=CCOC(C)=O
InChIInChI=1S/C22H32O4/c1-5-6-7-10-13-16-20-21(26-22(3,4)25-20)17-14-11-8-9-12-15-18-24-19(2)23/h12,15,20-21H,5-7,10,13,16-18H2,1-4H3/t20-,21-/m1/s1
InChIKeyUJFGXKBFGKLZDA-NHCUHLMSSA-N
MW360.49 g/mol
LogP4.38
Rot. Bonds9

About 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate

8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate (PubChem CID 134940713) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate.

Molecular Properties

Compound Name8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate
PubChem CID134940713
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate
SMILESCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC#CC#CC=CCOC(C)=O
InChIInChI=1S/C22H32O4/c1-5-6-7-10-13-16-20-21(26-22(3,4)25-20)17-14-11-8-9-12-15-18-24-19(2)23/h12,15,20-21H,5-7,10,13,16-18H2,1-4H3/t20-,21-/m1/s1
InChIKeyUJFGXKBFGKLZDA-NHCUHLMSSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate?
The IUPAC name of 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate (CID 134940713) is 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate.
What is the SMILES notation for 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate?
The canonical SMILES for 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate is CCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC#CC#CC=CCOC(C)=O.
What is the InChIKey of 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate?
The InChIKey is UJFGXKBFGKLZDA-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H32O4/c1-5-6-7-10-13-16-20-21(26-22(3,4)25-20)17-14-11-8-9-12-15-18-24-19(2)23/h12,15,20-21H,5-7,10,13,16-18H2,1-4H3/t20-,21-/m1/s1.
What are the key properties of 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate?
8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate has a molecular weight of 360.49 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate is sourced from PubChem (CID 134940713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).