methyl benzoate;3-(oxiran-2-yl)propan-1-ol

C13H18O4 — CID 174580613

IUPACmethyl benzoate;3-(oxiran-2-yl)propan-1-ol
SMILESCOC(=O)c1ccccc1.OCCCC1CO1
InChIInChI=1S/C8H8O2.C5H10O2/c1-10-8(9)7-5-3-2-4-6-7;6-3-1-2-5-4-7-5/h2-6H,1H3;5-6H,1-4H2
InChIKeyNJPZTRRQQWLUFB-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.63
Rot. Bonds4

About methyl benzoate;3-(oxiran-2-yl)propan-1-ol

methyl benzoate;3-(oxiran-2-yl)propan-1-ol (PubChem CID 174580613) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl benzoate;3-(oxiran-2-yl)propan-1-ol.

Molecular Properties

Compound Namemethyl benzoate;3-(oxiran-2-yl)propan-1-ol
PubChem CID174580613
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl benzoate;3-(oxiran-2-yl)propan-1-ol
SMILESCOC(=O)c1ccccc1.OCCCC1CO1
InChIInChI=1S/C8H8O2.C5H10O2/c1-10-8(9)7-5-3-2-4-6-7;6-3-1-2-5-4-7-5/h2-6H,1H3;5-6H,1-4H2
InChIKeyNJPZTRRQQWLUFB-UHFFFAOYSA-N
XLogP1.63
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.63
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

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Frequently Asked Questions

What is the IUPAC name of methyl benzoate;3-(oxiran-2-yl)propan-1-ol?
The IUPAC name of methyl benzoate;3-(oxiran-2-yl)propan-1-ol (CID 174580613) is methyl benzoate;3-(oxiran-2-yl)propan-1-ol.
What is the SMILES notation for methyl benzoate;3-(oxiran-2-yl)propan-1-ol?
The canonical SMILES for methyl benzoate;3-(oxiran-2-yl)propan-1-ol is COC(=O)c1ccccc1.OCCCC1CO1.
What is the InChIKey of methyl benzoate;3-(oxiran-2-yl)propan-1-ol?
The InChIKey is NJPZTRRQQWLUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C5H10O2/c1-10-8(9)7-5-3-2-4-6-7;6-3-1-2-5-4-7-5/h2-6H,1H3;5-6H,1-4H2.
What are the key properties of methyl benzoate;3-(oxiran-2-yl)propan-1-ol?
methyl benzoate;3-(oxiran-2-yl)propan-1-ol has a molecular weight of 238.28 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzoate;3-(oxiran-2-yl)propan-1-ol is sourced from PubChem (CID 174580613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).