benzyl 2,4-dimethylbenzoate;dihydrochloride

C16H18Cl2O2 — CID 156703415

IUPACbenzyl 2,4-dimethylbenzoate;dihydrochloride
SMILESCc1ccc(C(=O)OCc2ccccc2)c(C)c1.Cl.Cl
InChIInChI=1S/C16H16O2.2ClH/c1-12-8-9-15(13(2)10-12)16(17)18-11-14-6-4-3-5-7-14;;/h3-10H,11H2,1-2H3;2*1H
InChIKeyQXFRDIBEPGMBFS-UHFFFAOYSA-N
MW313.22 g/mol
LogP4.50
Rot. Bonds3

About benzyl 2,4-dimethylbenzoate;dihydrochloride

benzyl 2,4-dimethylbenzoate;dihydrochloride (PubChem CID 156703415) has the molecular formula C16H18Cl2O2 and a molecular weight of 313.22 g/mol. Its IUPAC name is benzyl 2,4-dimethylbenzoate;dihydrochloride.

Molecular Properties

Compound Namebenzyl 2,4-dimethylbenzoate;dihydrochloride
PubChem CID156703415
Molecular FormulaC16H18Cl2O2
Molecular Weight313.22 g/mol
Exact Mass312.07
IUPAC Namebenzyl 2,4-dimethylbenzoate;dihydrochloride
SMILESCc1ccc(C(=O)OCc2ccccc2)c(C)c1.Cl.Cl
InChIInChI=1S/C16H16O2.2ClH/c1-12-8-9-15(13(2)10-12)16(17)18-11-14-6-4-3-5-7-14;;/h3-10H,11H2,1-2H3;2*1H
InChIKeyQXFRDIBEPGMBFS-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-dimethylphenyl)methyl 2,4-dimethylbenzoate
CID 583794
benzyl 4-bromo-2-methylbenzoate
CID 22568915
benzyl 2-ethenyl-4-methylbenzoate
CID 172649011
[2-(benzylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544191
benzyl 2-cyano-5-methylbenzoate
CID 172648962
(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate
CID 7373205
benzyl 3,5-dimethylbenzoate
CID 54359872
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
methyl 2-methyl-4-(2-oxo-2-phenylmethoxyethyl)benzoate
CID 175494414
bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate
CID 69065317
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
bis[[10-(phenylmethoxymethyl)anthracen-9-yl]methyl] 2-methylbenzene-1,4-dicarboxylate;ethane
CID 144515283

Frequently Asked Questions

What is the IUPAC name of benzyl 2,4-dimethylbenzoate;dihydrochloride?
The IUPAC name of benzyl 2,4-dimethylbenzoate;dihydrochloride (CID 156703415) is benzyl 2,4-dimethylbenzoate;dihydrochloride.
What is the SMILES notation for benzyl 2,4-dimethylbenzoate;dihydrochloride?
The canonical SMILES for benzyl 2,4-dimethylbenzoate;dihydrochloride is Cc1ccc(C(=O)OCc2ccccc2)c(C)c1.Cl.Cl.
What is the InChIKey of benzyl 2,4-dimethylbenzoate;dihydrochloride?
The InChIKey is QXFRDIBEPGMBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2.2ClH/c1-12-8-9-15(13(2)10-12)16(17)18-11-14-6-4-3-5-7-14;;/h3-10H,11H2,1-2H3;2*1H.
What are the key properties of benzyl 2,4-dimethylbenzoate;dihydrochloride?
benzyl 2,4-dimethylbenzoate;dihydrochloride has a molecular weight of 313.22 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,4-dimethylbenzoate;dihydrochloride is sourced from PubChem (CID 156703415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).