methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate

C14H18O3 — CID 134928063

IUPACmethyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate
SMILESCCCC[C@H]1O[C@@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18O3/c1-3-4-5-12-13(17-12)10-6-8-11(9-7-10)14(15)16-2/h6-9,12-13H,3-5H2,1-2H3/t12-,13-/m1/s1
InChIKeyVJHLQNKITYVVIJ-CHWSQXEVSA-N
MW234.29 g/mol
LogP3.10
Rot. Bonds5

About methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate

methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate (PubChem CID 134928063) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate
PubChem CID134928063
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate
SMILESCCCC[C@H]1O[C@@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18O3/c1-3-4-5-12-13(17-12)10-6-8-11(9-7-10)14(15)16-2/h6-9,12-13H,3-5H2,1-2H3/t12-,13-/m1/s1
InChIKeyVJHLQNKITYVVIJ-CHWSQXEVSA-N
XLogP3.10
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl benzoate;pentane
CID 142510193
hexane;methyl 4-methylbenzoate
CID 143689226
[(2S,3R)-3-butyloxiran-2-yl] 4-chlorobenzoate
CID 102598435
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
methyl 4-nonanoylbenzoate
CID 70923237
methyl 4-[(5S,6S)-3-butyl-5-cyano-1,3-oxazinan-6-yl]benzoate
CID 57408175
methyl 4-dodecylselanylbenzoate
CID 15497347
methyl 4-(3-pentyl-4,5-dihydro-1,2-oxazol-5-yl)benzoate
CID 4916760
methyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate
CID 7319750
methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 19113859
methyl benzoate;undecan-6-one
CID 174958584
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate (CID 134928063) is methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate is CCCC[C@H]1O[C@@H]1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate?
The InChIKey is VJHLQNKITYVVIJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-4-5-12-13(17-12)10-6-8-11(9-7-10)14(15)16-2/h6-9,12-13H,3-5H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate?
methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate has a molecular weight of 234.29 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate is sourced from PubChem (CID 134928063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).