bis(2-ethylpentyl) (Z)-but-2-enedioate

C18H32O4 — CID 171777570

IUPACbis(2-ethylpentyl) (Z)-but-2-enedioate
SMILESCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCC
InChIInChI=1S/C18H32O4/c1-5-9-15(7-3)13-21-17(19)11-12-18(20)22-14-16(8-4)10-6-2/h11-12,15-16H,5-10,13-14H2,1-4H3/b12-11-
InChIKeyJOXITDDMNZNOTK-QXMHVHEDSA-N
MW312.45 g/mol
LogP4.28
Rot. Bonds12

About bis(2-ethylpentyl) (Z)-but-2-enedioate

bis(2-ethylpentyl) (Z)-but-2-enedioate (PubChem CID 171777570) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is bis(2-ethylpentyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-ethylpentyl) (Z)-but-2-enedioate
PubChem CID171777570
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namebis(2-ethylpentyl) (Z)-but-2-enedioate
SMILESCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCC
InChIInChI=1S/C18H32O4/c1-5-9-15(7-3)13-21-17(19)11-12-18(20)22-14-16(8-4)10-6-2/h11-12,15-16H,5-10,13-14H2,1-4H3/b12-11-
InChIKeyJOXITDDMNZNOTK-QXMHVHEDSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.28
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

1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
bis(2-propylheptyl) (Z)-but-2-enedioate
CID 87108020
2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
bis(2-ethyl-3-hydroxyhexyl) but-2-enedioate
CID 54562434
bis(2-ethylhexyl) but-2-enedioate;dioctyltin
CID 158942844
2-ethylhexyl octadec-2-enoate
CID 91463457
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate
CID 158164701
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylpentyl) (Z)-but-2-enedioate?
The IUPAC name of bis(2-ethylpentyl) (Z)-but-2-enedioate (CID 171777570) is bis(2-ethylpentyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(2-ethylpentyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(2-ethylpentyl) (Z)-but-2-enedioate is CCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCC.
What is the InChIKey of bis(2-ethylpentyl) (Z)-but-2-enedioate?
The InChIKey is JOXITDDMNZNOTK-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H32O4/c1-5-9-15(7-3)13-21-17(19)11-12-18(20)22-14-16(8-4)10-6-2/h11-12,15-16H,5-10,13-14H2,1-4H3/b12-11-.
What are the key properties of bis(2-ethylpentyl) (Z)-but-2-enedioate?
bis(2-ethylpentyl) (Z)-but-2-enedioate has a molecular weight of 312.45 g/mol, XLogP of 4.28, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylpentyl) (Z)-but-2-enedioate is sourced from PubChem (CID 171777570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).