bis(2-methylpropyl) 2-cinnamylidenepropanedioate

C20H26O4 — CID 3022515

IUPACbis(2-methylpropyl) 2-cinnamylidenepropanedioate
SMILESCC(C)COC(=O)C(=CC=Cc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C20H26O4/c1-15(2)13-23-19(21)18(20(22)24-14-16(3)4)12-8-11-17-9-6-5-7-10-17/h5-12,15-16H,13-14H2,1-4H3
InChIKeyUYXJOXINCKDHDM-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.02
Rot. Bonds8

About bis(2-methylpropyl) 2-cinnamylidenepropanedioate

bis(2-methylpropyl) 2-cinnamylidenepropanedioate (PubChem CID 3022515) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-cinnamylidenepropanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-cinnamylidenepropanedioate
PubChem CID3022515
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Namebis(2-methylpropyl) 2-cinnamylidenepropanedioate
SMILESCC(C)COC(=O)C(=CC=Cc1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C20H26O4/c1-15(2)13-23-19(21)18(20(22)24-14-16(3)4)12-8-11-17-9-6-5-7-10-17/h5-12,15-16H,13-14H2,1-4H3
InChIKeyUYXJOXINCKDHDM-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.02
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 2-(methoxymethyl)prop-2-enoate;4-(4-phenylbuta-1,3-dienyl)phenol
CID 87977057
ethyl (2Z,4E)-5-phenyl-2-(2,2,2-trifluoroacetyl)penta-2,4-dienoate
CID 11403770
2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate
CID 7244704
ethane-1,2-diol;bis(2-methyl-5-phenylpenta-2,4-dienoic acid)
CID 173388438
methyl (2E,4E)-2-(acetyloxymethyl)-5-phenylpenta-2,4-dienoate
CID 11402712
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-5-phenylpenta-2,4-dienoate
CID 174480451
2-methylpropyl 2,2-dimethyl-3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
CID 69305658
(2E,4E)-N-(2-hydroxyethyl)-5-phenyl-2-propan-2-ylpenta-2,4-dienamide
CID 11299927
diethyl 2-[(E)-3-azulen-1-ylprop-2-enylidene]propanedioate
CID 132534724
bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate
CID 118088367
methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate
CID 139881325
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-cinnamylidenepropanedioate?
The IUPAC name of bis(2-methylpropyl) 2-cinnamylidenepropanedioate (CID 3022515) is bis(2-methylpropyl) 2-cinnamylidenepropanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-cinnamylidenepropanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-cinnamylidenepropanedioate is CC(C)COC(=O)C(=CC=Cc1ccccc1)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-cinnamylidenepropanedioate?
The InChIKey is UYXJOXINCKDHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-15(2)13-23-19(21)18(20(22)24-14-16(3)4)12-8-11-17-9-6-5-7-10-17/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 2-cinnamylidenepropanedioate?
bis(2-methylpropyl) 2-cinnamylidenepropanedioate has a molecular weight of 330.42 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-cinnamylidenepropanedioate is sourced from PubChem (CID 3022515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).