bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate

C20H36O4 — CID 175563322

IUPACbis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate
SMILESCCCCC(C)COC(=O)/C(C)=C(/C)C(=O)OCC(C)CCCC
InChIInChI=1S/C20H36O4/c1-7-9-11-15(3)13-23-19(21)17(5)18(6)20(22)24-14-16(4)12-10-8-2/h15-16H,7-14H2,1-6H3/b18-17-
InChIKeyABASZCSZGXAOHV-ZCXUNETKSA-N
MW340.50 g/mol
LogP5.06
Rot. Bonds12

About bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate

bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate (PubChem CID 175563322) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate.

Molecular Properties

Compound Namebis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate
PubChem CID175563322
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namebis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate
SMILESCCCCC(C)COC(=O)/C(C)=C(/C)C(=O)OCC(C)CCCC
InChIInChI=1S/C20H36O4/c1-7-9-11-15(3)13-23-19(21)17(5)18(6)20(22)24-14-16(4)12-10-8-2/h15-16H,7-14H2,1-6H3/b18-17-
InChIKeyABASZCSZGXAOHV-ZCXUNETKSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.06
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-methylhexyl propanoate
CID 14933483
2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 158597843
2-ethylhexyl 3,3-difluoro-2-methylprop-2-enoate
CID 156788962
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
3-methylheptan-1-amine;propan-2-one
CID 145353822
bis(2-methylnonyl) butanedioate
CID 87342717
2-methylhexyl 3-ethoxypropanoate
CID 134561556
2-methylundecyl undecanoate
CID 71429255
2-methyloctyl 2-methylbutanoate
CID 135224852
2-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]hexanoic acid
CID 175563622
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
(6-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 139797896

Frequently Asked Questions

What is the IUPAC name of bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate?
The IUPAC name of bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate (CID 175563322) is bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate.
What is the SMILES notation for bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate?
The canonical SMILES for bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate is CCCCC(C)COC(=O)/C(C)=C(/C)C(=O)OCC(C)CCCC.
What is the InChIKey of bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate?
The InChIKey is ABASZCSZGXAOHV-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H36O4/c1-7-9-11-15(3)13-23-19(21)17(5)18(6)20(22)24-14-16(4)12-10-8-2/h15-16H,7-14H2,1-6H3/b18-17-.
What are the key properties of bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate?
bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate has a molecular weight of 340.50 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate is sourced from PubChem (CID 175563322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).