bis(3,5-dimethylphenyl) 2-methylidenebutanedioate

C21H22O4 — CID 101052640

IUPACbis(3,5-dimethylphenyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)Oc1cc(C)cc(C)c1)C(=O)Oc1cc(C)cc(C)c1
InChIInChI=1S/C21H22O4/c1-13-6-14(2)9-18(8-13)24-20(22)12-17(5)21(23)25-19-10-15(3)7-16(4)11-19/h6-11H,5,12H2,1-4H3
InChIKeyREYONWJLFNHHES-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.38
Rot. Bonds5

About bis(3,5-dimethylphenyl) 2-methylidenebutanedioate

bis(3,5-dimethylphenyl) 2-methylidenebutanedioate (PubChem CID 101052640) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is bis(3,5-dimethylphenyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(3,5-dimethylphenyl) 2-methylidenebutanedioate
PubChem CID101052640
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namebis(3,5-dimethylphenyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)Oc1cc(C)cc(C)c1)C(=O)Oc1cc(C)cc(C)c1
InChIInChI=1S/C21H22O4/c1-13-6-14(2)9-18(8-13)24-20(22)12-17(5)21(23)25-19-10-15(3)7-16(4)11-19/h6-11H,5,12H2,1-4H3
InChIKeyREYONWJLFNHHES-UHFFFAOYSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.38
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-methylphenyl) 2-methylidenebutanedioate
CID 71403365
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate
CID 175519259
bis(4-nonylphenyl) 2-methylidenebutanedioate
CID 70408162
5-(3,5-dimethylphenoxy)-5-oxopentanoic acid
CID 94263257
(3,5-dimethylphenyl) N-methylcarbamate
CID 17563
(3,5-dimethylphenyl) 5-chloropentanoate
CID 532701
(3,5-dimethylphenyl) carbonochloridate
CID 22026189
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
(3,5-dimethoxyphenyl) 2-(3,5-dimethylphenoxy)acetate
CID 8753296
(3,5-difluorophenyl) 2-methylidenebutanoate
CID 174922131
1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate
CID 89113997

Frequently Asked Questions

What is the IUPAC name of bis(3,5-dimethylphenyl) 2-methylidenebutanedioate?
The IUPAC name of bis(3,5-dimethylphenyl) 2-methylidenebutanedioate (CID 101052640) is bis(3,5-dimethylphenyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(3,5-dimethylphenyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(3,5-dimethylphenyl) 2-methylidenebutanedioate is C=C(CC(=O)Oc1cc(C)cc(C)c1)C(=O)Oc1cc(C)cc(C)c1.
What is the InChIKey of bis(3,5-dimethylphenyl) 2-methylidenebutanedioate?
The InChIKey is REYONWJLFNHHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-13-6-14(2)9-18(8-13)24-20(22)12-17(5)21(23)25-19-10-15(3)7-16(4)11-19/h6-11H,5,12H2,1-4H3.
What are the key properties of bis(3,5-dimethylphenyl) 2-methylidenebutanedioate?
bis(3,5-dimethylphenyl) 2-methylidenebutanedioate has a molecular weight of 338.40 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dimethylphenyl) 2-methylidenebutanedioate is sourced from PubChem (CID 101052640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).