dicyclopenten-1-yl (E)-2-(2-ethylhexyl)but-2-enedioate

C22H32O4 — CID 70432704

IUPACdicyclopenten-1-yl (E)-2-(2-ethylhexyl)but-2-enedioate
SMILESCCCCC(CC)C/C(=C\C(=O)OC1=CCCC1)C(=O)OC1=CCCC1
InChIInChI=1S/C22H32O4/c1-3-5-10-17(4-2)15-18(22(24)26-20-13-8-9-14-20)16-21(23)25-19-11-6-7-12-19/h11,13,16-17H,3-10,12,14-15H2,1-2H3/b18-16+
InChIKeyNOZIWOXKSXUKTR-FBMGVBCBSA-N
MW360.49 g/mol
LogP5.74
Rot. Bonds10

About dicyclopenten-1-yl (E)-2-(2-ethylhexyl)but-2-enedioate

dicyclopenten-1-yl (E)-2-(2-ethylhexyl)but-2-enedioate (PubChem CID 70432704) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is dicyclopenten-1-yl (E)-2-(2-ethylhexyl)but-2-enedioate.

Molecular Properties

Compound Namedicyclopenten-1-yl (E)-2-(2-ethylhexyl)but-2-enedioate
PubChem CID70432704
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Namedicyclopenten-1-yl (E)-2-(2-ethylhexyl)but-2-enedioate
SMILESCCCCC(CC)C/C(=C\C(=O)OC1=CCCC1)C(=O)OC1=CCCC1
InChIInChI=1S/C22H32O4/c1-3-5-10-17(4-2)15-18(22(24)26-20-13-8-9-14-20)16-21(23)25-19-11-6-7-12-19/h11,13,16-17H,3-10,12,14-15H2,1-2H3/b18-16+
InChIKeyNOZIWOXKSXUKTR-FBMGVBCBSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.74
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 dicyclopenten-1-yl (E)-2-(2-ethylhexyl)but-2-enedioate?
The IUPAC name of dicyclopenten-1-yl (E)-2-(2-ethylhexyl)but-2-enedioate (CID 70432704) is dicyclopenten-1-yl (E)-2-(2-ethylhexyl)but-2-enedioate.
What is the SMILES notation for dicyclopenten-1-yl (E)-2-(2-ethylhexyl)but-2-enedioate?
The canonical SMILES for dicyclopenten-1-yl (E)-2-(2-ethylhexyl)but-2-enedioate is CCCCC(CC)C/C(=C\C(=O)OC1=CCCC1)C(=O)OC1=CCCC1.
What is the InChIKey of dicyclopenten-1-yl (E)-2-(2-ethylhexyl)but-2-enedioate?
The InChIKey is NOZIWOXKSXUKTR-FBMGVBCBSA-N. The full InChI is InChI=1S/C22H32O4/c1-3-5-10-17(4-2)15-18(22(24)26-20-13-8-9-14-20)16-21(23)25-19-11-6-7-12-19/h11,13,16-17H,3-10,12,14-15H2,1-2H3/b18-16+.
What are the key properties of dicyclopenten-1-yl (E)-2-(2-ethylhexyl)but-2-enedioate?
dicyclopenten-1-yl (E)-2-(2-ethylhexyl)but-2-enedioate has a molecular weight of 360.49 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclopenten-1-yl (E)-2-(2-ethylhexyl)but-2-enedioate is sourced from PubChem (CID 70432704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).