[(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate

C15H16O4 — CID 96542916

IUPAC[(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate
SMILESC#CCC[C@@H](CC)OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H16O4/c1-3-5-6-12(4-2)19-15(16)11-7-8-13-14(9-11)18-10-17-13/h1,7-9,12H,4-6,10H2,2H3/t12-/m1/s1
InChIKeySNJFEXSHMMIRDB-GFCCVEGCSA-N
MW260.29 g/mol
LogP2.76
Rot. Bonds5

About [(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate

[(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 96542916) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is [(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID96542916
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name[(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate
SMILESC#CCC[C@@H](CC)OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H16O4/c1-3-5-6-12(4-2)19-15(16)11-7-8-13-14(9-11)18-10-17-13/h1,7-9,12H,4-6,10H2,2H3/t12-/m1/s1
InChIKeySNJFEXSHMMIRDB-GFCCVEGCSA-N
XLogP2.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate
CID 18081790
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012443
[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 41477330
[(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium
CID 6937251
2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide
CID 44656442
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012432
N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide
CID 103708735
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
CID 55510766
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556650
1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one
CID 71313695
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420

Frequently Asked Questions

What is the IUPAC name of [(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate (CID 96542916) is [(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate is C#CCC[C@@H](CC)OC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is SNJFEXSHMMIRDB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16O4/c1-3-5-6-12(4-2)19-15(16)11-7-8-13-14(9-11)18-10-17-13/h1,7-9,12H,4-6,10H2,2H3/t12-/m1/s1.
What are the key properties of [(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate?
[(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-hept-6-yn-3-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 96542916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).