bis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate

C20H36O4 — CID 90311296

IUPACbis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate
SMILESCC(C)COC(=O)C(=CC(CC(C)C)C(C)C)C(=O)OCC(C)C
InChIInChI=1S/C20H36O4/c1-13(2)9-17(16(7)8)10-18(19(21)23-11-14(3)4)20(22)24-12-15(5)6/h10,13-17H,9,11-12H2,1-8H3
InChIKeyBGCAFTAJRRFWCB-UHFFFAOYSA-N
MW340.50 g/mol
LogP4.63
Rot. Bonds10

About bis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate

bis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate (PubChem CID 90311296) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate
PubChem CID90311296
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namebis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate
SMILESCC(C)COC(=O)C(=CC(CC(C)C)C(C)C)C(=O)OCC(C)C
InChIInChI=1S/C20H36O4/c1-13(2)9-17(16(7)8)10-18(19(21)23-11-14(3)4)20(22)24-12-15(5)6/h10,13-17H,9,11-12H2,1-8H3
InChIKeyBGCAFTAJRRFWCB-UHFFFAOYSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.63
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

bis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate
CID 90311508
bis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate
CID 90311168
diethyl 2-(2,3-dimethylbutylidene)propanedioate
CID 90311904
hydroxy 2-methylpropyl carbonate
CID 140981524
2-methylpropyl 4-hydroxy-2-methylidenebutanoate
CID 175422489
2-methylpropyl 2-tert-butylbut-2-enoate
CID 174703085
2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate
CID 54504537
2-methylpropyl 3-methyl-2-methylidenebutanoate
CID 139998385
2-methylpropyl 2-methylpenta-2,3-dienoate
CID 174631316
bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate
CID 54129822
bis(2-methylpropyl) butanedioate;prop-1-ene
CID 159366466
bis(2-methylpropyl) 2-cinnamylidenepropanedioate
CID 3022515

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate?
The IUPAC name of bis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate (CID 90311296) is bis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate is CC(C)COC(=O)C(=CC(CC(C)C)C(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate?
The InChIKey is BGCAFTAJRRFWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-13(2)9-17(16(7)8)10-18(19(21)23-11-14(3)4)20(22)24-12-15(5)6/h10,13-17H,9,11-12H2,1-8H3.
What are the key properties of bis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate?
bis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate has a molecular weight of 340.50 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate is sourced from PubChem (CID 90311296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).