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

C22H32O4 — CID 24766768

IUPAC[(Z)-8-[(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#C/C=C\COC(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/b15-12-/t20-,21-/m1/s1
InChIKeyUJFGXKBFGKLZDA-VMPLDSKBSA-N
MW360.49 g/mol
LogP4.38
Rot. Bonds9

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

[(Z)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl] acetate (PubChem CID 24766768) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(Z)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl] acetate.

Molecular Properties

Compound Name[(Z)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl] acetate
PubChem CID24766768
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(Z)-8-[(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#C/C=C\COC(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/b15-12-/t20-,21-/m1/s1
InChIKeyUJFGXKBFGKLZDA-VMPLDSKBSA-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 [(Z)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl] acetate?
The IUPAC name of [(Z)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl] acetate (CID 24766768) is [(Z)-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 [(Z)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl] acetate?
The canonical SMILES for [(Z)-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#C/C=C\COC(C)=O.
What is the InChIKey of [(Z)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl] acetate?
The InChIKey is UJFGXKBFGKLZDA-VMPLDSKBSA-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/b15-12-/t20-,21-/m1/s1.
What are the key properties of [(Z)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl] acetate?
[(Z)-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 [(Z)-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 24766768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).