bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate

C15H26O4 — CID 54129822

IUPACbis(2-methylpropyl) 2-propan-2-ylidenebutanedioate
SMILESCC(C)=C(CC(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C15H26O4/c1-10(2)8-18-14(16)7-13(12(5)6)15(17)19-9-11(3)4/h10-11H,7-9H2,1-6H3
InChIKeyNTODLFPMRMNMJM-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.11
Rot. Bonds7

About bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate

bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate (PubChem CID 54129822) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-propan-2-ylidenebutanedioate
PubChem CID54129822
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namebis(2-methylpropyl) 2-propan-2-ylidenebutanedioate
SMILESCC(C)=C(CC(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C15H26O4/c1-10(2)8-18-14(16)7-13(12(5)6)15(17)19-9-11(3)4/h10-11H,7-9H2,1-6H3
InChIKeyNTODLFPMRMNMJM-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 4-acetyloxy-3-oxobutanoate
CID 139980601
sodium;bis(2-methylpropyl) 2-sulfonylbutanedioate;hydride
CID 173324530
1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate
CID 118298690
1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate
CID 159836440
2-methylpropyl 3-oxohexanoate
CID 162232006
2-methylpropyl 4-hydroxy-2-methylidenebutanoate
CID 175422489
methane;2-methylpropyl 2-(methylamino)acetate
CID 162173386
bis(2-methylpropyl) (Z)-2,3-dipentylbut-2-enedioate
CID 22227592
2-methylpropyl acetate;hydrate
CID 86585368
2-methylpropyl 2-[[2-(2-methylpropoxy)-2-oxoethyl]diazenyl]acetate
CID 54481908
bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate
CID 88548937
bis(2-methylpropyl) (Z)-2-octyl-3-pentylbut-2-enedioate
CID 88548841

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate?
The IUPAC name of bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate (CID 54129822) is bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate is CC(C)=C(CC(=O)OCC(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate?
The InChIKey is NTODLFPMRMNMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-10(2)8-18-14(16)7-13(12(5)6)15(17)19-9-11(3)4/h10-11H,7-9H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate?
bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-propan-2-ylidenebutanedioate is sourced from PubChem (CID 54129822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).