bis(2-methylpropyl) 2-butylpropanedioate

C15H28O4 — CID 141396067

IUPACbis(2-methylpropyl) 2-butylpropanedioate
SMILESCCCCC(C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C15H28O4/c1-6-7-8-13(14(16)18-9-11(2)3)15(17)19-10-12(4)5/h11-13H,6-10H2,1-5H3
InChIKeyCYKIMVOFRWFUIL-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.19
Rot. Bonds9

About bis(2-methylpropyl) 2-butylpropanedioate

bis(2-methylpropyl) 2-butylpropanedioate (PubChem CID 141396067) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-butylpropanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-butylpropanedioate
PubChem CID141396067
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namebis(2-methylpropyl) 2-butylpropanedioate
SMILESCCCCC(C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C15H28O4/c1-6-7-8-13(14(16)18-9-11(2)3)15(17)19-10-12(4)5/h11-13H,6-10H2,1-5H3
InChIKeyCYKIMVOFRWFUIL-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
alumane;2-methylpropyl 2-ethylhexanoate
CID 174410098
ethyl 2-(2-methylpropanoyl)hexanoate
CID 13421742
bis(2-methoxypropyl) 2-propylpropanedioate
CID 101278730
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983
2-methylpropyl 2-ethylnonanoate
CID 175297252
ethyl 2-carbamoylhexanoate
CID 13444608
2-methylpropyl 2-sulfanylpentanoate
CID 87341273
bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate
CID 101278845
tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-butylpropanedioate?
The IUPAC name of bis(2-methylpropyl) 2-butylpropanedioate (CID 141396067) is bis(2-methylpropyl) 2-butylpropanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-butylpropanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-butylpropanedioate is CCCCC(C(=O)OCC(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-butylpropanedioate?
The InChIKey is CYKIMVOFRWFUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-6-7-8-13(14(16)18-9-11(2)3)15(17)19-10-12(4)5/h11-13H,6-10H2,1-5H3.
What are the key properties of bis(2-methylpropyl) 2-butylpropanedioate?
bis(2-methylpropyl) 2-butylpropanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-butylpropanedioate is sourced from PubChem (CID 141396067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).