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

C22H32O4 — CID 10361187

IUPAC[(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] acetate
SMILESC=C[C@H](C#CC#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC(C)=O
InChIInChI=1S/C22H32O4/c1-6-8-9-10-13-16-20-21(26-22(4,5)25-20)17-14-11-12-15-19(7-2)24-18(3)23/h7,19-21H,2,6,8-10,13,16-17H2,1,3-5H3/t19-,20-,21-/m1/s1
InChIKeyRORUEOCUKJLYMM-NJDAHSKKSA-N
MW360.49 g/mol
LogP4.38
Rot. Bonds9

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

[(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] acetate (PubChem CID 10361187) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] acetate
PubChem CID10361187
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] acetate
SMILESC=C[C@H](C#CC#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC(C)=O
InChIInChI=1S/C22H32O4/c1-6-8-9-10-13-16-20-21(26-22(4,5)25-20)17-14-11-12-15-19(7-2)24-18(3)23/h7,19-21H,2,6,8-10,13,16-17H2,1,3-5H3/t19-,20-,21-/m1/s1
InChIKeyRORUEOCUKJLYMM-NJDAHSKKSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(11S,16S)-11,16-diacetyloxyoctadec-17-en-12,14-diynyl] acetate
CID 162995571
9,15-Diacetyloxyheptadeca-1,16-dien-11,13-diyn-8-yl acetate
CID 15081414
[(Z)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl] acetate
CID 24766768
1-Dodecoxybut-3-en-2-yl methyl carbonate
CID 102200836
11,16-Diacetoxyoctadeca-17-ene-12,14-diynyl acetate
CID 129848782
8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diynyl acetate
CID 134940713
(4R,5R)-4-heptyl-5-[(6R)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
CID 58560672
(4R,5R)-4-heptyl-5-[(4R)-4-methoxyhex-5-en-2-ynyl]-2,2-dimethyl-1,3-dioxolane
CID 70642772
[(3R)-6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-yl] acetate
CID 70643259
[(2S)-1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl] acetate
CID 70643274
(4R,5R)-4-heptyl-5-[(6S)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
CID 90296572
10-(2-Hydroxypropan-2-yloxy)heptadec-1-en-4,6-diyn-3-yl acetate
CID 90721415

Frequently Asked Questions

What is the IUPAC name of [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] acetate?
The IUPAC name of [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] acetate (CID 10361187) is [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] acetate.
What is the SMILES notation for [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] acetate?
The canonical SMILES for [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] acetate is C=C[C@H](C#CC#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC(C)=O.
What is the InChIKey of [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] acetate?
The InChIKey is RORUEOCUKJLYMM-NJDAHSKKSA-N. The full InChI is InChI=1S/C22H32O4/c1-6-8-9-10-13-16-20-21(26-22(4,5)25-20)17-14-11-12-15-19(7-2)24-18(3)23/h7,19-21H,2,6,8-10,13,16-17H2,1,3-5H3/t19-,20-,21-/m1/s1.
What are the key properties of [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] acetate?
[(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 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 [(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] acetate is sourced from PubChem (CID 10361187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).