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

C19H34O4 — CID 88548937

IUPACbis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate
SMILESCCCC/C(C(=O)OCC(C)C)=C(\CCC)C(=O)OCC(C)C
InChIInChI=1S/C19H34O4/c1-7-9-11-17(19(21)23-13-15(5)6)16(10-8-2)18(20)22-12-14(3)4/h14-15H,7-13H2,1-6H3/b17-16-
InChIKeyGMGHKJNJVKTVMN-MSUUIHNZSA-N
MW326.48 g/mol
LogP4.67
Rot. Bonds11

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

bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate (PubChem CID 88548937) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate
PubChem CID88548937
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namebis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate
SMILESCCCC/C(C(=O)OCC(C)C)=C(\CCC)C(=O)OCC(C)C
InChIInChI=1S/C19H34O4/c1-7-9-11-17(19(21)23-13-15(5)6)16(10-8-2)18(20)22-12-14(3)4/h14-15H,7-13H2,1-6H3/b17-16-
InChIKeyGMGHKJNJVKTVMN-MSUUIHNZSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.67
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

bis(2-methylpropyl) 2-octyl-3-propylbut-2-enedioate
CID 123641476
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) (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
2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid
CID 175563622
bis(2-methylpropyl) (Z)-2-decyl-3-(2,2-dimethylpropyl)but-2-enedioate
CID 88549632
bis(2-methylpropyl) 2-(2,2-dimethylpropyl)-3-octylbut-2-enedioate
CID 123228560
dibutyl (Z)-2-butyl-3-(2-methylpropyl)but-2-enedioate
CID 88549392
dibutyl 2,3-dipropylbut-2-enedioate
CID 123631686

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate?
The IUPAC name of bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate (CID 88548937) is bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate.
What is the SMILES notation for bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate?
The canonical SMILES for bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate is CCCC/C(C(=O)OCC(C)C)=C(\CCC)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate?
The InChIKey is GMGHKJNJVKTVMN-MSUUIHNZSA-N. The full InChI is InChI=1S/C19H34O4/c1-7-9-11-17(19(21)23-13-15(5)6)16(10-8-2)18(20)22-12-14(3)4/h14-15H,7-13H2,1-6H3/b17-16-.
What are the key properties of bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate?
bis(2-methylpropyl) (Z)-2-butyl-3-propylbut-2-enedioate has a molecular weight of 326.48 g/mol, XLogP of 4.67, 11 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-propylbut-2-enedioate is sourced from PubChem (CID 88548937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).