bis(3-methylphenyl) 2-methylidenebutanedioate

C19H18O4 — CID 71403365

IUPACbis(3-methylphenyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)Oc1cccc(C)c1)C(=O)Oc1cccc(C)c1
InChIInChI=1S/C19H18O4/c1-13-6-4-8-16(10-13)22-18(20)12-15(3)19(21)23-17-9-5-7-14(2)11-17/h4-11H,3,12H2,1-2H3
InChIKeyHRFFOWJIFIXBLT-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.76
Rot. Bonds5

About bis(3-methylphenyl) 2-methylidenebutanedioate

bis(3-methylphenyl) 2-methylidenebutanedioate (PubChem CID 71403365) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is bis(3-methylphenyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(3-methylphenyl) 2-methylidenebutanedioate
PubChem CID71403365
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Namebis(3-methylphenyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)Oc1cccc(C)c1)C(=O)Oc1cccc(C)c1
InChIInChI=1S/C19H18O4/c1-13-6-4-8-16(10-13)22-18(20)12-15(3)19(21)23-17-9-5-7-14(2)11-17/h4-11H,3,12H2,1-2H3
InChIKeyHRFFOWJIFIXBLT-UHFFFAOYSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(3,5-dimethylphenyl) 2-methylidenebutanedioate
CID 101052640
(3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 139998257
bis(3-methylphenyl) pentanedioate
CID 70246036
bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate
CID 141044785
(3-methylphenyl) 3-aminopropanoate
CID 82111471
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
(3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate
CID 110670400
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
(3-methylphenyl) 4-methylpentanoate
CID 78776851
3-phenoxycarbonylbut-3-enoic acid
CID 23499954
(3-methylphenyl) N-[2-(methylamino)ethyl]carbamate
CID 83820443
(3-methylphenyl) 11-bromoundecanoate
CID 15852167

Frequently Asked Questions

What is the IUPAC name of bis(3-methylphenyl) 2-methylidenebutanedioate?
The IUPAC name of bis(3-methylphenyl) 2-methylidenebutanedioate (CID 71403365) is bis(3-methylphenyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(3-methylphenyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(3-methylphenyl) 2-methylidenebutanedioate is C=C(CC(=O)Oc1cccc(C)c1)C(=O)Oc1cccc(C)c1.
What is the InChIKey of bis(3-methylphenyl) 2-methylidenebutanedioate?
The InChIKey is HRFFOWJIFIXBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-13-6-4-8-16(10-13)22-18(20)12-15(3)19(21)23-17-9-5-7-14(2)11-17/h4-11H,3,12H2,1-2H3.
What are the key properties of bis(3-methylphenyl) 2-methylidenebutanedioate?
bis(3-methylphenyl) 2-methylidenebutanedioate has a molecular weight of 310.35 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylphenyl) 2-methylidenebutanedioate is sourced from PubChem (CID 71403365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).