ethyl 4-methylbenzoate;hydrochloride

C10H13ClO2 — CID 172804692

IUPACethyl 4-methylbenzoate;hydrochloride
SMILESCCOC(=O)c1ccc(C)cc1.Cl
InChIInChI=1S/C10H12O2.ClH/c1-3-12-10(11)9-6-4-8(2)5-7-9;/h4-7H,3H2,1-2H3;1H
InChIKeyRIPMWQGNBYKJQL-UHFFFAOYSA-N
MW200.66 g/mol
LogP2.59
Rot. Bonds2

About ethyl 4-methylbenzoate;hydrochloride

ethyl 4-methylbenzoate;hydrochloride (PubChem CID 172804692) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is ethyl 4-methylbenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-methylbenzoate;hydrochloride
PubChem CID172804692
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Nameethyl 4-methylbenzoate;hydrochloride
SMILESCCOC(=O)c1ccc(C)cc1.Cl
InChIInChI=1S/C10H12O2.ClH/c1-3-12-10(11)9-6-4-8(2)5-7-9;/h4-7H,3H2,1-2H3;1H
InChIKeyRIPMWQGNBYKJQL-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647
ethyl benzoate;toluene
CID 23150750
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 4-aminobenzoate
CID 2337
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylbenzoate;hydrochloride?
The IUPAC name of ethyl 4-methylbenzoate;hydrochloride (CID 172804692) is ethyl 4-methylbenzoate;hydrochloride.
What is the SMILES notation for ethyl 4-methylbenzoate;hydrochloride?
The canonical SMILES for ethyl 4-methylbenzoate;hydrochloride is CCOC(=O)c1ccc(C)cc1.Cl.
What is the InChIKey of ethyl 4-methylbenzoate;hydrochloride?
The InChIKey is RIPMWQGNBYKJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.ClH/c1-3-12-10(11)9-6-4-8(2)5-7-9;/h4-7H,3H2,1-2H3;1H.
What are the key properties of ethyl 4-methylbenzoate;hydrochloride?
ethyl 4-methylbenzoate;hydrochloride has a molecular weight of 200.66 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylbenzoate;hydrochloride is sourced from PubChem (CID 172804692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).