dibenzyl 2-(3-methylbutylidene)propanedioate

C22H24O4 — CID 68653947

IUPACdibenzyl 2-(3-methylbutylidene)propanedioate
SMILESCC(C)CC=C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H24O4/c1-17(2)13-14-20(21(23)25-15-18-9-5-3-6-10-18)22(24)26-16-19-11-7-4-8-12-19/h3-12,14,17H,13,15-16H2,1-2H3
InChIKeyMESNMYTXYLEPHI-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.45
Rot. Bonds8

About dibenzyl 2-(3-methylbutylidene)propanedioate

dibenzyl 2-(3-methylbutylidene)propanedioate (PubChem CID 68653947) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is dibenzyl 2-(3-methylbutylidene)propanedioate.

Molecular Properties

Compound Namedibenzyl 2-(3-methylbutylidene)propanedioate
PubChem CID68653947
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Namedibenzyl 2-(3-methylbutylidene)propanedioate
SMILESCC(C)CC=C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H24O4/c1-17(2)13-14-20(21(23)25-15-18-9-5-3-6-10-18)22(24)26-16-19-11-7-4-8-12-19/h3-12,14,17H,13,15-16H2,1-2H3
InChIKeyMESNMYTXYLEPHI-UHFFFAOYSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

benzyl 5-methyl-2-oxohexanoate
CID 18370146
dibenzyl 2-(ethoxymethylidene)propanedioate
CID 70388369
4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid
CID 72683342
benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate
CID 155220245
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
benzyl (2S)-2-aminopropanoate
CID 726858
(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
CID 6916903
benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate
CID 167995538
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
benzyl 2-trimethylsilylprop-2-enoate
CID 14946722

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(3-methylbutylidene)propanedioate?
The IUPAC name of dibenzyl 2-(3-methylbutylidene)propanedioate (CID 68653947) is dibenzyl 2-(3-methylbutylidene)propanedioate.
What is the SMILES notation for dibenzyl 2-(3-methylbutylidene)propanedioate?
The canonical SMILES for dibenzyl 2-(3-methylbutylidene)propanedioate is CC(C)CC=C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-(3-methylbutylidene)propanedioate?
The InChIKey is MESNMYTXYLEPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-17(2)13-14-20(21(23)25-15-18-9-5-3-6-10-18)22(24)26-16-19-11-7-4-8-12-19/h3-12,14,17H,13,15-16H2,1-2H3.
What are the key properties of dibenzyl 2-(3-methylbutylidene)propanedioate?
dibenzyl 2-(3-methylbutylidene)propanedioate has a molecular weight of 352.43 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(3-methylbutylidene)propanedioate is sourced from PubChem (CID 68653947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).