ethyl acetate;hexa-2,4-dienoic acid

C10H16O4 — CID 173416974

IUPACethyl acetate;hexa-2,4-dienoic acid
SMILESCC=CC=CC(=O)O.CCOC(C)=O
InChIInChI=1S/C6H8O2.C4H8O2/c1-2-3-4-5-6(7)8;1-3-6-4(2)5/h2-5H,1H3,(H,7,8);3H2,1-2H3
InChIKeySFQOHEWFJOPFKM-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.77
Rot. Bonds3

About ethyl acetate;hexa-2,4-dienoic acid

ethyl acetate;hexa-2,4-dienoic acid (PubChem CID 173416974) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl acetate;hexa-2,4-dienoic acid.

Molecular Properties

Compound Nameethyl acetate;hexa-2,4-dienoic acid
PubChem CID173416974
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl acetate;hexa-2,4-dienoic acid
SMILESCC=CC=CC(=O)O.CCOC(C)=O
InChIInChI=1S/C6H8O2.C4H8O2/c1-2-3-4-5-6(7)8;1-3-6-4(2)5/h2-5H,1H3,(H,7,8);3H2,1-2H3
InChIKeySFQOHEWFJOPFKM-UHFFFAOYSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

acetaldehyde;acetic acid;ethyl acetate
CID 158728597
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
(2E,4E)-hexa-2,4-dienoic acid;urea
CID 175321331
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
hexa-2,4-dienoic acid;sulfane
CID 173071228
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
acetic acid;ethyl acetate;hydroiodide
CID 174390773
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
acetic acid;azane;ethyl acetate
CID 25050725
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
hexa-2,4-dienoic acid;propan-2-ol
CID 174930282

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;hexa-2,4-dienoic acid?
The IUPAC name of ethyl acetate;hexa-2,4-dienoic acid (CID 173416974) is ethyl acetate;hexa-2,4-dienoic acid.
What is the SMILES notation for ethyl acetate;hexa-2,4-dienoic acid?
The canonical SMILES for ethyl acetate;hexa-2,4-dienoic acid is CC=CC=CC(=O)O.CCOC(C)=O.
What is the InChIKey of ethyl acetate;hexa-2,4-dienoic acid?
The InChIKey is SFQOHEWFJOPFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.C4H8O2/c1-2-3-4-5-6(7)8;1-3-6-4(2)5/h2-5H,1H3,(H,7,8);3H2,1-2H3.
What are the key properties of ethyl acetate;hexa-2,4-dienoic acid?
ethyl acetate;hexa-2,4-dienoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;hexa-2,4-dienoic acid is sourced from PubChem (CID 173416974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).