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

C9H12O4 — CID 141049132

IUPAC(Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid
SMILESC=CCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C9H12O4/c1-2-3-4-7-13-9(12)6-5-8(10)11/h2,5-6H,1,3-4,7H2,(H,10,11)/b6-5-
InChIKeyYJVLVKZMMOVLCO-WAYWQWQTSA-N
MW184.19 g/mol
LogP1.14
Rot. Bonds6

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

(Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid (PubChem CID 141049132) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid
PubChem CID141049132
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid
SMILESC=CCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C9H12O4/c1-2-3-4-7-13-9(12)6-5-8(10)11/h2,5-6H,1,3-4,7H2,(H,10,11)/b6-5-
InChIKeyYJVLVKZMMOVLCO-WAYWQWQTSA-N
XLogP1.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(dec-9-enyl) (Z)-but-2-enedioate
CID 86753272
4-oxo-4-(4-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 73413412
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(E)-4-oxo-4-(3-oxopent-4-enoxy)but-2-enoic acid
CID 87874272
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
(Z)-4-(10-hydroxydecoxy)-4-oxobut-2-enoic acid
CID 175609244
(E)-4-(2-ethenoxyethoxy)-4-oxobut-2-enoic acid
CID 139924951
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
pent-4-enyl pent-4-enoate
CID 86018729
4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 173368296

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid (CID 141049132) is (Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid is C=CCCCOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid?
The InChIKey is YJVLVKZMMOVLCO-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-3-4-7-13-9(12)6-5-8(10)11/h2,5-6H,1,3-4,7H2,(H,10,11)/b6-5-.
What are the key properties of (Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid?
(Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid has a molecular weight of 184.19 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid is sourced from PubChem (CID 141049132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).