(E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid

C15H26O4 — CID 87536718

IUPAC(E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid
SMILESCCCCC(CC)C/C(C(=O)O)=C(\C(=O)O)C(C)C
InChIInChI=1S/C15H26O4/c1-5-7-8-11(6-2)9-12(14(16)17)13(10(3)4)15(18)19/h10-11H,5-9H2,1-4H3,(H,16,17)(H,18,19)/b13-12+
InChIKeyMPZWPZTZXICOLW-OUKQBFOZSA-N
MW270.37 g/mol
LogP3.71
Rot. Bonds9

About (E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid

(E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid (PubChem CID 87536718) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid
PubChem CID87536718
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid
SMILESCCCCC(CC)C/C(C(=O)O)=C(\C(=O)O)C(C)C
InChIInChI=1S/C15H26O4/c1-5-7-8-11(6-2)9-12(14(16)17)13(10(3)4)15(18)19/h10-11H,5-9H2,1-4H3,(H,16,17)(H,18,19)/b13-12+
InChIKeyMPZWPZTZXICOLW-OUKQBFOZSA-N
XLogP3.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzhydrylidene-4-ethyloctanoic acid
CID 57302875
4-ethyl-2-[methoxy(phenyl)methylidene]octanoic acid
CID 150249445
2-(2-ethylhexyl)-3-(3-sulfopropyl)but-2-enedioic acid
CID 173461693
3-ethylheptaneperoxoic acid
CID 54542102
2-ethyl-3-hexan-2-ylbut-2-enedioic acid
CID 173294342
4-ethyl-2-methyl-2-propan-2-yloctanoic acid
CID 83148291
azane;2-(2-ethylhexyl)but-2-enedioic acid
CID 173356782
3-ethyloctanoic acid;neodymium
CID 174650378
zinc bis(3-ethylheptanoate)
CID 159696376
bis(3-ethyloctanoic acid);nickel
CID 176656697
3-ethylhexadecanoic acid
CID 14298660
2,3-dioctylbut-2-enedioic acid;bis(2-(2-ethylhexyl)but-2-enedioic acid)
CID 173274924

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid?
The IUPAC name of (E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid (CID 87536718) is (E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid?
The canonical SMILES for (E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid is CCCCC(CC)C/C(C(=O)O)=C(\C(=O)O)C(C)C.
What is the InChIKey of (E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid?
The InChIKey is MPZWPZTZXICOLW-OUKQBFOZSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-7-8-11(6-2)9-12(14(16)17)13(10(3)4)15(18)19/h10-11H,5-9H2,1-4H3,(H,16,17)(H,18,19)/b13-12+.
What are the key properties of (E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid?
(E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid has a molecular weight of 270.37 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid is sourced from PubChem (CID 87536718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).