bis[(2-methylphenyl)methyl] pentanedioate

C21H24O4 — CID 91703351

IUPACbis[(2-methylphenyl)methyl] pentanedioate
SMILESCc1ccccc1COC(=O)CCCC(=O)OCc1ccccc1C
InChIInChI=1S/C21H24O4/c1-16-8-3-5-10-18(16)14-24-20(22)12-7-13-21(23)25-15-19-11-6-4-9-17(19)2/h3-6,8-11H,7,12-15H2,1-2H3
InChIKeyCQZJANDLEQWLQT-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.26
Rot. Bonds8

About bis[(2-methylphenyl)methyl] pentanedioate

bis[(2-methylphenyl)methyl] pentanedioate (PubChem CID 91703351) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is bis[(2-methylphenyl)methyl] pentanedioate.

Molecular Properties

Compound Namebis[(2-methylphenyl)methyl] pentanedioate
PubChem CID91703351
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namebis[(2-methylphenyl)methyl] pentanedioate
SMILESCc1ccccc1COC(=O)CCCC(=O)OCc1ccccc1C
InChIInChI=1S/C21H24O4/c1-16-8-3-5-10-18(16)14-24-20(22)12-7-13-21(23)25-15-19-11-6-4-9-17(19)2/h3-6,8-11H,7,12-15H2,1-2H3
InChIKeyCQZJANDLEQWLQT-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
CID 91703338
bis[(2-ethylphenyl)methyl] hexanedioate
CID 69430210
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
ethane;(2-methylphenyl)methyl acetate
CID 143177732
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
(2-methylphenyl)methyl 5-amino-4-oxopentanoate;2,2,2-trichloroacetic acid
CID 130277258
(2,3-dimethylphenyl)methyl butanoate
CID 71330458
(2-methylphenyl)methyl prop-2-ynoate
CID 175312012
(2-methylphenyl)methyl 2,2,2-trifluoroacetate
CID 2753147
(2-methylphenyl)methyl N,N-diethylcarbamate
CID 127519687
1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91704405
1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623

Frequently Asked Questions

What is the IUPAC name of bis[(2-methylphenyl)methyl] pentanedioate?
The IUPAC name of bis[(2-methylphenyl)methyl] pentanedioate (CID 91703351) is bis[(2-methylphenyl)methyl] pentanedioate.
What is the SMILES notation for bis[(2-methylphenyl)methyl] pentanedioate?
The canonical SMILES for bis[(2-methylphenyl)methyl] pentanedioate is Cc1ccccc1COC(=O)CCCC(=O)OCc1ccccc1C.
What is the InChIKey of bis[(2-methylphenyl)methyl] pentanedioate?
The InChIKey is CQZJANDLEQWLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-16-8-3-5-10-18(16)14-24-20(22)12-7-13-21(23)25-15-19-11-6-4-9-17(19)2/h3-6,8-11H,7,12-15H2,1-2H3.
What are the key properties of bis[(2-methylphenyl)methyl] pentanedioate?
bis[(2-methylphenyl)methyl] pentanedioate has a molecular weight of 340.42 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylphenyl)methyl] pentanedioate is sourced from PubChem (CID 91703351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).