bis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate

C21H38O4 — CID 86683840

IUPACbis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate
SMILESCCCCC(CC)COC(=O)/C=C(/C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C21H38O4/c1-6-10-12-18(8-3)15-24-20(22)14-17(5)21(23)25-16-19(9-4)13-11-7-2/h14,18-19H,6-13,15-16H2,1-5H3/b17-14-
InChIKeyPPAJKSBNLWWSIM-VKAVYKQESA-N
MW354.53 g/mol
LogP5.45
Rot. Bonds14

About bis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate

bis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate (PubChem CID 86683840) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is bis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate
PubChem CID86683840
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namebis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate
SMILESCCCCC(CC)COC(=O)/C=C(/C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C21H38O4/c1-6-10-12-18(8-3)15-24-20(22)14-17(5)21(23)25-16-19(9-4)13-11-7-2/h14,18-19H,6-13,15-16H2,1-5H3/b17-14-
InChIKeyPPAJKSBNLWWSIM-VKAVYKQESA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.45
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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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate?
The IUPAC name of bis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate (CID 86683840) is bis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate.
What is the SMILES notation for bis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate?
The canonical SMILES for bis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate is CCCCC(CC)COC(=O)/C=C(/C)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate?
The InChIKey is PPAJKSBNLWWSIM-VKAVYKQESA-N. The full InChI is InChI=1S/C21H38O4/c1-6-10-12-18(8-3)15-24-20(22)14-17(5)21(23)25-16-19(9-4)13-11-7-2/h14,18-19H,6-13,15-16H2,1-5H3/b17-14-.
What are the key properties of bis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate?
bis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate has a molecular weight of 354.53 g/mol, XLogP of 5.45, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) (Z)-2-methylbut-2-enedioate is sourced from PubChem (CID 86683840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).