bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate

C22H40O4 — CID 88549378

IUPACbis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate
SMILESCCCCCC/C(C(=O)OCC(C)C)=C(\CCCC)C(=O)OCC(C)C
InChIInChI=1S/C22H40O4/c1-7-9-11-12-14-20(22(24)26-16-18(5)6)19(13-10-8-2)21(23)25-15-17(3)4/h17-18H,7-16H2,1-6H3/b20-19-
InChIKeyIFTSVILGODZHJM-VXPUYCOJSA-N
MW368.56 g/mol
LogP5.84
Rot. Bonds14

About bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate

bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate (PubChem CID 88549378) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate
PubChem CID88549378
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namebis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate
SMILESCCCCCC/C(C(=O)OCC(C)C)=C(\CCCC)C(=O)OCC(C)C
InChIInChI=1S/C22H40O4/c1-7-9-11-12-14-20(22(24)26-16-18(5)6)19(13-10-8-2)21(23)25-15-17(3)4/h17-18H,7-16H2,1-6H3/b20-19-
InChIKeyIFTSVILGODZHJM-VXPUYCOJSA-N
XLogP5.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylpropyl) (Z)-2,3-dihexylbut-2-enedioate
CID 88549415
bis(2-methylpropyl) (Z)-2-octyl-3-pentylbut-2-enedioate
CID 88548841
bis(2-methylpropyl) (Z)-2,3-dipentylbut-2-enedioate
CID 22227592
bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate
CID 123641476
bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate
CID 88548937
bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate
CID 123228560
bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate
CID 88549632
dioctyl 2-butyl-3-pentylbut-2-enedioate
CID 173381305
dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549249
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid
CID 175563622
2-O-(2-methylpropyl) 1-O-octadecyl oxalate
CID 6420713

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate?
The IUPAC name of bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate (CID 88549378) is bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate.
What is the SMILES notation for bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate?
The canonical SMILES for bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate is CCCCCC/C(C(=O)OCC(C)C)=C(\CCCC)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate?
The InChIKey is IFTSVILGODZHJM-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H40O4/c1-7-9-11-12-14-20(22(24)26-16-18(5)6)19(13-10-8-2)21(23)25-15-17(3)4/h17-18H,7-16H2,1-6H3/b20-19-.
What are the key properties of bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate?
bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate has a molecular weight of 368.56 g/mol, XLogP of 5.84, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate is sourced from PubChem (CID 88549378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).