bis[(3-methylphenyl)methyl] pentanedioate

C21H24O4 — CID 91711013

IUPACbis[(3-methylphenyl)methyl] pentanedioate
SMILESCc1cccc(COC(=O)CCCC(=O)OCc2cccc(C)c2)c1
InChIInChI=1S/C21H24O4/c1-16-6-3-8-18(12-16)14-24-20(22)10-5-11-21(23)25-15-19-9-4-7-17(2)13-19/h3-4,6-9,12-13H,5,10-11,14-15H2,1-2H3
InChIKeyJPVAVXIJQUCDOP-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.26
Rot. Bonds8

About bis[(3-methylphenyl)methyl] pentanedioate

bis[(3-methylphenyl)methyl] pentanedioate (PubChem CID 91711013) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is bis[(3-methylphenyl)methyl] pentanedioate.

Molecular Properties

Compound Namebis[(3-methylphenyl)methyl] pentanedioate
PubChem CID91711013
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namebis[(3-methylphenyl)methyl] pentanedioate
SMILESCc1cccc(COC(=O)CCCC(=O)OCc2cccc(C)c2)c1
InChIInChI=1S/C21H24O4/c1-16-6-3-8-18(12-16)14-24-20(22)10-5-11-21(23)25-15-19-9-4-7-17(2)13-19/h3-4,6-9,12-13H,5,10-11,14-15H2,1-2H3
InChIKeyJPVAVXIJQUCDOP-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

(3-methylphenyl)methyl 3-cyanopropanoate
CID 94254861
2-[(3-methylphenyl)methoxy]-2-oxoethanesulfonic acid
CID 158070413
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
(3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
CID 42981634
(3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate
CID 8574720
5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate
CID 91708337
(3-methoxyphenyl)methyl pentanoate
CID 78789338
bis(3-methylphenyl) pentanedioate
CID 70246036
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285
(3-methylphenyl)methyl 2-(methylamino)propanoate
CID 145274403
5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708476
tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate
CID 146559295

Frequently Asked Questions

What is the IUPAC name of bis[(3-methylphenyl)methyl] pentanedioate?
The IUPAC name of bis[(3-methylphenyl)methyl] pentanedioate (CID 91711013) is bis[(3-methylphenyl)methyl] pentanedioate.
What is the SMILES notation for bis[(3-methylphenyl)methyl] pentanedioate?
The canonical SMILES for bis[(3-methylphenyl)methyl] pentanedioate is Cc1cccc(COC(=O)CCCC(=O)OCc2cccc(C)c2)c1.
What is the InChIKey of bis[(3-methylphenyl)methyl] pentanedioate?
The InChIKey is JPVAVXIJQUCDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-16-6-3-8-18(12-16)14-24-20(22)10-5-11-21(23)25-15-19-9-4-7-17(2)13-19/h3-4,6-9,12-13H,5,10-11,14-15H2,1-2H3.
What are the key properties of bis[(3-methylphenyl)methyl] pentanedioate?
bis[(3-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[(3-methylphenyl)methyl] pentanedioate is sourced from PubChem (CID 91711013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).