(2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate

C10H14O4 — CID 88693604

IUPAC(2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)OCC
InChIInChI=1S/C10H14O4/c1-3-5-6-7-9(11)14-8-10(12)13-4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6+
InChIKeyXGJLLJKYNBOULL-TWTPFVCWSA-N
MW198.22 g/mol
LogP1.23
Rot. Bonds5

About (2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate

(2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate (PubChem CID 88693604) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate
PubChem CID88693604
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)OCC
InChIInChI=1S/C10H14O4/c1-3-5-6-7-9(11)14-8-10(12)13-4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6+
InChIKeyXGJLLJKYNBOULL-TWTPFVCWSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxy-2-oxoethyl) (E)-but-2-enoate
CID 22635026
bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
2-hexa-2,4-dienoyloxyacetic acid
CID 90794032
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
(2-ethoxy-2-oxoethyl) 3-cyanoprop-2-enoate
CID 118412624
chloromethyl (2E,4E)-hexa-2,4-dienoate
CID 88646612
ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7779008
butyl (2Z,4E)-hexa-2,4-dienoate
CID 92529716
ethyl hexanoate;propanoyl (2E,4E)-hexa-2,4-dienoate
CID 175558030
CID 6437035
CID 6437035
hexa-2,4-dienyl hexa-2,4-dienoate
CID 90852778
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of (2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate (CID 88693604) is (2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)OCC.
What is the InChIKey of (2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate?
The InChIKey is XGJLLJKYNBOULL-TWTPFVCWSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-5-6-7-9(11)14-8-10(12)13-4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6+.
What are the key properties of (2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate?
(2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate has a molecular weight of 198.22 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 88693604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).