methyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate

C13H16O4 — CID 19606874

IUPACmethyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate
SMILESCCC(O)C1OC1c1cccc(C(=O)OC)c1
InChIInChI=1S/C13H16O4/c1-3-10(14)12-11(17-12)8-5-4-6-9(7-8)13(15)16-2/h4-7,10-12,14H,3H2,1-2H3
InChIKeyNMQCXVMXARVERM-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.68
Rot. Bonds4

About methyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate

methyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate (PubChem CID 19606874) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate
PubChem CID19606874
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate
SMILESCCC(O)C1OC1c1cccc(C(=O)OC)c1
InChIInChI=1S/C13H16O4/c1-3-10(14)12-11(17-12)8-5-4-6-9(7-8)13(15)16-2/h4-7,10-12,14H,3H2,1-2H3
InChIKeyNMQCXVMXARVERM-UHFFFAOYSA-N
XLogP1.68
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(dioxiran-3-yl)benzoate
CID 174371553
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-propylbenzoate
CID 12861009
methyl 3-cyclohexylbenzoate
CID 67160762
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate
CID 97191717
methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride
CID 171270789
methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
CID 111333469
methyl 3-(2,2-dibromoacetyl)benzoate
CID 87976251
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate?
The IUPAC name of methyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate (CID 19606874) is methyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate?
The canonical SMILES for methyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate is CCC(O)C1OC1c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate?
The InChIKey is NMQCXVMXARVERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-10(14)12-11(17-12)8-5-4-6-9(7-8)13(15)16-2/h4-7,10-12,14H,3H2,1-2H3.
What are the key properties of methyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate?
methyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate has a molecular weight of 236.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1-hydroxypropyl)oxiran-2-yl]benzoate is sourced from PubChem (CID 19606874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).