[(3R)-6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-yl] acetate

C20H32O4 — CID 70643259

IUPAC[(3R)-6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-yl] acetate
SMILESC=C[C@H](C#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC(C)=O
InChIInChI=1S/C20H32O4/c1-6-8-9-10-11-14-18-19(24-20(4,5)23-18)15-12-13-17(7-2)22-16(3)21/h7,17-19H,2,6,8-11,14-15H2,1,3-5H3/t17-,18-,19-/m1/s1
InChIKeyIGUUROVQKFWRNS-GUDVDZBRSA-N
MW336.47 g/mol
LogP4.38
Rot. Bonds9

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

[(3R)-6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-yl] acetate (PubChem CID 70643259) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [(3R)-6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-yl] acetate
PubChem CID70643259
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[(3R)-6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-yl] acetate
SMILESC=C[C@H](C#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC(C)=O
InChIInChI=1S/C20H32O4/c1-6-8-9-10-11-14-18-19(24-20(4,5)23-18)15-12-13-17(7-2)22-16(3)21/h7,17-19H,2,6,8-11,14-15H2,1,3-5H3/t17-,18-,19-/m1/s1
InChIKeyIGUUROVQKFWRNS-GUDVDZBRSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-yl] acetate?
The IUPAC name of [(3R)-6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-yl] acetate (CID 70643259) is [(3R)-6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-yl] acetate.
What is the SMILES notation for [(3R)-6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-yl] acetate?
The canonical SMILES for [(3R)-6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-yl] acetate is C=C[C@H](C#CC[C@H]1OC(C)(C)O[C@@H]1CCCCCCC)OC(C)=O.
What is the InChIKey of [(3R)-6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-yl] acetate?
The InChIKey is IGUUROVQKFWRNS-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H32O4/c1-6-8-9-10-11-14-18-19(24-20(4,5)23-18)15-12-13-17(7-2)22-16(3)21/h7,17-19H,2,6,8-11,14-15H2,1,3-5H3/t17-,18-,19-/m1/s1.
What are the key properties of [(3R)-6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-yl] acetate?
[(3R)-6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-yl] acetate has a molecular weight of 336.47 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)-6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-yl] acetate is sourced from PubChem (CID 70643259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).