benzoic acid;3-(oxiran-2-yl)propan-1-ol

C12H16O4 — CID 71324796

IUPACbenzoic acid;3-(oxiran-2-yl)propan-1-ol
SMILESO=C(O)c1ccccc1.OCCCC1CO1
InChIInChI=1S/C7H6O2.C5H10O2/c8-7(9)6-4-2-1-3-5-6;6-3-1-2-5-4-7-5/h1-5H,(H,8,9);5-6H,1-4H2
InChIKeyGRQWMZQPNDOQAX-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.54
Rot. Bonds4

About benzoic acid;3-(oxiran-2-yl)propan-1-ol

benzoic acid;3-(oxiran-2-yl)propan-1-ol (PubChem CID 71324796) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is benzoic acid;3-(oxiran-2-yl)propan-1-ol.

Molecular Properties

Compound Namebenzoic acid;3-(oxiran-2-yl)propan-1-ol
PubChem CID71324796
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namebenzoic acid;3-(oxiran-2-yl)propan-1-ol
SMILESO=C(O)c1ccccc1.OCCCC1CO1
InChIInChI=1S/C7H6O2.C5H10O2/c8-7(9)6-4-2-1-3-5-6;6-3-1-2-5-4-7-5/h1-5H,(H,8,9);5-6H,1-4H2
InChIKeyGRQWMZQPNDOQAX-UHFFFAOYSA-N
XLogP1.54
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.54
H-Bond Donors ≤ 52
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;3-(oxiran-2-yl)propan-1-ol
CID 174580613
acetic acid;benzoic acid;ethane-1,2-diol
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benzoic acid;bis(propan-1-ol)
CID 175024841
benzoic acid;2-chloroethanol
CID 86108582
2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione
CID 150172119
benzoic acid;λ2-plumbane
CID 174927932
cyclodecapentaenecarboxylic acid;methane
CID 162272407
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
benzoic acid;chromium
CID 139063467
benzoic acid;trihydrate
CID 157398339

Frequently Asked Questions

What is the IUPAC name of benzoic acid;3-(oxiran-2-yl)propan-1-ol?
The IUPAC name of benzoic acid;3-(oxiran-2-yl)propan-1-ol (CID 71324796) is benzoic acid;3-(oxiran-2-yl)propan-1-ol.
What is the SMILES notation for benzoic acid;3-(oxiran-2-yl)propan-1-ol?
The canonical SMILES for benzoic acid;3-(oxiran-2-yl)propan-1-ol is O=C(O)c1ccccc1.OCCCC1CO1.
What is the InChIKey of benzoic acid;3-(oxiran-2-yl)propan-1-ol?
The InChIKey is GRQWMZQPNDOQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C5H10O2/c8-7(9)6-4-2-1-3-5-6;6-3-1-2-5-4-7-5/h1-5H,(H,8,9);5-6H,1-4H2.
What are the key properties of benzoic acid;3-(oxiran-2-yl)propan-1-ol?
benzoic acid;3-(oxiran-2-yl)propan-1-ol has a molecular weight of 224.26 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3-(oxiran-2-yl)propan-1-ol is sourced from PubChem (CID 71324796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).