bis(3-methylphenyl) pentanedioate

C19H20O4 — CID 70246036

IUPACbis(3-methylphenyl) pentanedioate
SMILESCc1cccc(OC(=O)CCCC(=O)Oc2cccc(C)c2)c1
InChIInChI=1S/C19H20O4/c1-14-6-3-8-16(12-14)22-18(20)10-5-11-19(21)23-17-9-4-7-15(2)13-17/h3-4,6-9,12-13H,5,10-11H2,1-2H3
InChIKeyJQMOSWULUPHZLC-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.98
Rot. Bonds6

About bis(3-methylphenyl) pentanedioate

bis(3-methylphenyl) pentanedioate (PubChem CID 70246036) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is bis(3-methylphenyl) pentanedioate.

Molecular Properties

Compound Namebis(3-methylphenyl) pentanedioate
PubChem CID70246036
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Namebis(3-methylphenyl) pentanedioate
SMILESCc1cccc(OC(=O)CCCC(=O)Oc2cccc(C)c2)c1
InChIInChI=1S/C19H20O4/c1-14-6-3-8-16(12-14)22-18(20)10-5-11-19(21)23-17-9-4-7-15(2)13-17/h3-4,6-9,12-13H,5,10-11H2,1-2H3
InChIKeyJQMOSWULUPHZLC-UHFFFAOYSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl) 11-bromoundecanoate
CID 15852167
(3-methylphenyl) 3-aminopropanoate
CID 82111471
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
(3-methylphenyl) 4-methylpentanoate
CID 78776851
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
(3-methylphenyl) 6-pyrrolidin-1-ylhexanoate
CID 142992823
(3-methylphenyl) 3-ethylsulfanylpropanoate
CID 78886604
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674

Frequently Asked Questions

What is the IUPAC name of bis(3-methylphenyl) pentanedioate?
The IUPAC name of bis(3-methylphenyl) pentanedioate (CID 70246036) is bis(3-methylphenyl) pentanedioate.
What is the SMILES notation for bis(3-methylphenyl) pentanedioate?
The canonical SMILES for bis(3-methylphenyl) pentanedioate is Cc1cccc(OC(=O)CCCC(=O)Oc2cccc(C)c2)c1.
What is the InChIKey of bis(3-methylphenyl) pentanedioate?
The InChIKey is JQMOSWULUPHZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-14-6-3-8-16(12-14)22-18(20)10-5-11-19(21)23-17-9-4-7-15(2)13-17/h3-4,6-9,12-13H,5,10-11H2,1-2H3.
What are the key properties of bis(3-methylphenyl) pentanedioate?
bis(3-methylphenyl) pentanedioate has a molecular weight of 312.37 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylphenyl) pentanedioate is sourced from PubChem (CID 70246036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).