bis(2-methylpropyl) 2-[di(cyclobutyl)methylidene]propanedioate

C20H32O4 — CID 134607589

IUPACbis(2-methylpropyl) 2-[di(cyclobutyl)methylidene]propanedioate
SMILESCC(C)COC(=O)C(C(=O)OCC(C)C)=C(C1CCC1)C1CCC1
InChIInChI=1S/C20H32O4/c1-13(2)11-23-19(21)18(20(22)24-12-14(3)4)17(15-7-5-8-15)16-9-6-10-16/h13-16H,5-12H2,1-4H3
InChIKeySLXIHSMTBHBDDS-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.28
Rot. Bonds8

About bis(2-methylpropyl) 2-[di(cyclobutyl)methylidene]propanedioate

bis(2-methylpropyl) 2-[di(cyclobutyl)methylidene]propanedioate (PubChem CID 134607589) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-[di(cyclobutyl)methylidene]propanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-[di(cyclobutyl)methylidene]propanedioate
PubChem CID134607589
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Namebis(2-methylpropyl) 2-[di(cyclobutyl)methylidene]propanedioate
SMILESCC(C)COC(=O)C(C(=O)OCC(C)C)=C(C1CCC1)C1CCC1
InChIInChI=1S/C20H32O4/c1-13(2)11-23-19(21)18(20(22)24-12-14(3)4)17(15-7-5-8-15)16-9-6-10-16/h13-16H,5-12H2,1-4H3
InChIKeySLXIHSMTBHBDDS-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.28
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

3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983583
2-methylpropyl cyclopropanecarboxylate
CID 549520
1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66983681
3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984045
3-O-(6-methylheptyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984433
1-O-tert-butyl 3-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984015
2-butoxycarbonyl-3,3-dicyclopentylprop-2-enoic acid
CID 137373680
(2-methylpropoxycarbonylamino) cyclohexanecarboxylate
CID 87874228
2-methylpropyl N-cyclopentyl-N-methylcarbamate
CID 163485016
1-(2-methylpropoxy)ethenylcyclohexane
CID 160690403
2-O-(2-methylpropyl) 1-O-octadecyl oxalate
CID 6420713
2-methylpropyl 1-aminopiperidine-3-carboxylate;hydrochloride
CID 68848607

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-[di(cyclobutyl)methylidene]propanedioate?
The IUPAC name of bis(2-methylpropyl) 2-[di(cyclobutyl)methylidene]propanedioate (CID 134607589) is bis(2-methylpropyl) 2-[di(cyclobutyl)methylidene]propanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-[di(cyclobutyl)methylidene]propanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-[di(cyclobutyl)methylidene]propanedioate is CC(C)COC(=O)C(C(=O)OCC(C)C)=C(C1CCC1)C1CCC1.
What is the InChIKey of bis(2-methylpropyl) 2-[di(cyclobutyl)methylidene]propanedioate?
The InChIKey is SLXIHSMTBHBDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-13(2)11-23-19(21)18(20(22)24-12-14(3)4)17(15-7-5-8-15)16-9-6-10-16/h13-16H,5-12H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 2-[di(cyclobutyl)methylidene]propanedioate?
bis(2-methylpropyl) 2-[di(cyclobutyl)methylidene]propanedioate has a molecular weight of 336.47 g/mol, XLogP of 4.28, 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-[di(cyclobutyl)methylidene]propanedioate is sourced from PubChem (CID 134607589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).