(E)-4-oxo-4-pent-2-enoxybut-2-enoic acid

C9H12O4 — CID 139646437

IUPAC(E)-4-oxo-4-pent-2-enoxybut-2-enoic acid
SMILESCCC=CCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H12O4/c1-2-3-4-7-13-9(12)6-5-8(10)11/h3-6H,2,7H2,1H3,(H,10,11)/b4-3?,6-5+
InChIKeyDRDVOYYUQFHBEG-DSSYRYGXSA-N
MW184.19 g/mol
LogP1.14
Rot. Bonds5

About (E)-4-oxo-4-pent-2-enoxybut-2-enoic acid

(E)-4-oxo-4-pent-2-enoxybut-2-enoic acid (PubChem CID 139646437) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (E)-4-oxo-4-pent-2-enoxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-pent-2-enoxybut-2-enoic acid
PubChem CID139646437
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(E)-4-oxo-4-pent-2-enoxybut-2-enoic acid
SMILESCCC=CCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H12O4/c1-2-3-4-7-13-9(12)6-5-8(10)11/h3-6H,2,7H2,1H3,(H,10,11)/b4-3?,6-5+
InChIKeyDRDVOYYUQFHBEG-DSSYRYGXSA-N
XLogP1.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(Z)-4-methoxybut-2-enoxy]-4-oxobut-2-enoic acid
CID 90437728
(E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid
CID 87622637
bis[(Z)-hex-2-enyl] (E)-but-2-enedioate
CID 24805711
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 118562744
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
(Z)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 141051192
(E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 87169103

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-pent-2-enoxybut-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-pent-2-enoxybut-2-enoic acid (CID 139646437) is (E)-4-oxo-4-pent-2-enoxybut-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-pent-2-enoxybut-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-pent-2-enoxybut-2-enoic acid is CCC=CCOC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-pent-2-enoxybut-2-enoic acid?
The InChIKey is DRDVOYYUQFHBEG-DSSYRYGXSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-3-4-7-13-9(12)6-5-8(10)11/h3-6H,2,7H2,1H3,(H,10,11)/b4-3?,6-5+.
What are the key properties of (E)-4-oxo-4-pent-2-enoxybut-2-enoic acid?
(E)-4-oxo-4-pent-2-enoxybut-2-enoic acid has a molecular weight of 184.19 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-pent-2-enoxybut-2-enoic acid is sourced from PubChem (CID 139646437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).