(E)-2-ethylhex-3-enedioate

C8H10O4-2 — CID 23331444

IUPAC(E)-2-ethylhex-3-enedioate
SMILESCCC(/C=C/CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H12O4/c1-2-6(8(11)12)4-3-5-7(9)10/h3-4,6H,2,5H2,1H3,(H,9,10)(H,11,12)/p-2/b4-3+
InChIKeyZVRANIBWHVQBDI-ONEGZZNKSA-L
MW170.16 g/mol
LogP-1.54
Rot. Bonds5

About (E)-2-ethylhex-3-enedioate

(E)-2-ethylhex-3-enedioate (PubChem CID 23331444) has the molecular formula C8H10O4-2 and a molecular weight of 170.16 g/mol. Its IUPAC name is (E)-2-ethylhex-3-enedioate.

Molecular Properties

Compound Name(E)-2-ethylhex-3-enedioate
PubChem CID23331444
Molecular FormulaC8H10O4-2
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(E)-2-ethylhex-3-enedioate
SMILESCCC(/C=C/CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C8H12O4/c1-2-6(8(11)12)4-3-5-7(9)10/h3-4,6H,2,5H2,1H3,(H,9,10)(H,11,12)/p-2/b4-3+
InChIKeyZVRANIBWHVQBDI-ONEGZZNKSA-L
XLogP-1.54
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-1.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-but-1-enyl]butanedioate
CID 23198248
dipotassium;2-[(E)-oct-1-enyl]butanedioate
CID 21116975
dipotassium;2-[(E)-octadec-1-enyl]butanedioate
CID 23499725
potassium (E)-6-chlorooct-3-enoate
CID 101279422
dilithium;2-[(E)-docos-1-enyl]hexanedioate
CID 88778028
(E)-2-ethylnon-3-enoic acid
CID 166071468
(3E,5Z)-tetradeca-3,5-dienoate
CID 25245804
(E)-6-oxohept-3-enedioate
CID 22057616
sodium (3E,5E)-hepta-3,5-dienoate
CID 102011094
sodium (E)-3-carboxyoct-4-enoate
CID 102118531
2-hexylhex-3-enedioic acid
CID 142465672
(E,5R)-5-methylhept-3-enoic acid
CID 11636814

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethylhex-3-enedioate?
The IUPAC name of (E)-2-ethylhex-3-enedioate (CID 23331444) is (E)-2-ethylhex-3-enedioate.
What is the SMILES notation for (E)-2-ethylhex-3-enedioate?
The canonical SMILES for (E)-2-ethylhex-3-enedioate is CCC(/C=C/CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (E)-2-ethylhex-3-enedioate?
The InChIKey is ZVRANIBWHVQBDI-ONEGZZNKSA-L. The full InChI is InChI=1S/C8H12O4/c1-2-6(8(11)12)4-3-5-7(9)10/h3-4,6H,2,5H2,1H3,(H,9,10)(H,11,12)/p-2/b4-3+.
What are the key properties of (E)-2-ethylhex-3-enedioate?
(E)-2-ethylhex-3-enedioate has a molecular weight of 170.16 g/mol, XLogP of -1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethylhex-3-enedioate is sourced from PubChem (CID 23331444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).