bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate

C27H50O4 — CID 88549632

IUPACbis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate
SMILESCCCCCCCCCC/C(C(=O)OCC(C)C)=C(\CC(C)(C)C)C(=O)OCC(C)C
InChIInChI=1S/C27H50O4/c1-9-10-11-12-13-14-15-16-17-23(25(28)30-19-21(2)3)24(18-27(6,7)8)26(29)31-20-22(4)5/h21-22H,9-20H2,1-8H3/b24-23-
InChIKeyUMWOIPFIQYLPIV-VHXPQNKSSA-N
MW438.69 g/mol
LogP7.65
Rot. Bonds16

About bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate

bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate (PubChem CID 88549632) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate
PubChem CID88549632
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Namebis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate
SMILESCCCCCCCCCC/C(C(=O)OCC(C)C)=C(\CC(C)(C)C)C(=O)OCC(C)C
InChIInChI=1S/C27H50O4/c1-9-10-11-12-13-14-15-16-17-23(25(28)30-19-21(2)3)24(18-27(6,7)8)26(29)31-20-22(4)5/h21-22H,9-20H2,1-8H3/b24-23-
InChIKeyUMWOIPFIQYLPIV-VHXPQNKSSA-N
XLogP7.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.65
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) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate
CID 123228560
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-(2,2-dimethylpropyl)-3-propylbut-2-enedioate
CID 88549153
bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-propylbut-2-enedioate
CID 123566634
bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549378
bis(2-methylpropyl) (Z)-2,3-dipentylbut-2-enedioate
CID 22227592
bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate
CID 123641476
dioctyl 2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate
CID 173381301
bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate
CID 88548937
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
2-O-(2-methylpropyl) 1-O-octadecyl oxalate
CID 6420713

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate?
The IUPAC name of bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate (CID 88549632) is bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate.
What is the SMILES notation for bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate?
The canonical SMILES for bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate is CCCCCCCCCC/C(C(=O)OCC(C)C)=C(\CC(C)(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate?
The InChIKey is UMWOIPFIQYLPIV-VHXPQNKSSA-N. The full InChI is InChI=1S/C27H50O4/c1-9-10-11-12-13-14-15-16-17-23(25(28)30-19-21(2)3)24(18-27(6,7)8)26(29)31-20-22(4)5/h21-22H,9-20H2,1-8H3/b24-23-.
What are the key properties of bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate?
bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate has a molecular weight of 438.69 g/mol, XLogP of 7.65, 16 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-decyl-3-(2,2-dimethylpropyl)but-2-enedioate is sourced from PubChem (CID 88549632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).