phenyl propanoate;hydrochloride

C9H11ClO2 — CID 18360910

IUPACphenyl propanoate;hydrochloride
SMILESCCC(=O)Oc1ccccc1.Cl
InChIInChI=1S/C9H10O2.ClH/c1-2-9(10)11-8-6-4-3-5-7-8;/h3-7H,2H2,1H3;1H
InChIKeyGXLJZLBKWSJXFP-UHFFFAOYSA-N
MW186.64 g/mol
LogP2.42
Rot. Bonds2

About phenyl propanoate;hydrochloride

phenyl propanoate;hydrochloride (PubChem CID 18360910) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is phenyl propanoate;hydrochloride.

Molecular Properties

Compound Namephenyl propanoate;hydrochloride
PubChem CID18360910
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Namephenyl propanoate;hydrochloride
SMILESCCC(=O)Oc1ccccc1.Cl
InChIInChI=1S/C9H10O2.ClH/c1-2-9(10)11-8-6-4-3-5-7-8;/h3-7H,2H2,1H3;1H
InChIKeyGXLJZLBKWSJXFP-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl propanoate;hydrochloride?
The IUPAC name of phenyl propanoate;hydrochloride (CID 18360910) is phenyl propanoate;hydrochloride.
What is the SMILES notation for phenyl propanoate;hydrochloride?
The canonical SMILES for phenyl propanoate;hydrochloride is CCC(=O)Oc1ccccc1.Cl.
What is the InChIKey of phenyl propanoate;hydrochloride?
The InChIKey is GXLJZLBKWSJXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.ClH/c1-2-9(10)11-8-6-4-3-5-7-8;/h3-7H,2H2,1H3;1H.
What are the key properties of phenyl propanoate;hydrochloride?
phenyl propanoate;hydrochloride has a molecular weight of 186.64 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl propanoate;hydrochloride is sourced from PubChem (CID 18360910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).