(Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid

C10H12O5 — CID 174452543

IUPAC(Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid
SMILESC=CC(=O)C(CC)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C10H12O5/c1-3-7(11)8(4-2)15-10(14)6-5-9(12)13/h3,5-6,8H,1,4H2,2H3,(H,12,13)/b6-5-
InChIKeyYTTGAXBKJHOCIC-WAYWQWQTSA-N
MW212.20 g/mol
LogP0.70
Rot. Bonds6

About (Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid

(Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid (PubChem CID 174452543) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid
PubChem CID174452543
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid
SMILESC=CC(=O)C(CC)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C10H12O5/c1-3-7(11)8(4-2)15-10(14)6-5-9(12)13/h3,5-6,8H,1,4H2,2H3,(H,12,13)/b6-5-
InChIKeyYTTGAXBKJHOCIC-WAYWQWQTSA-N
XLogP0.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid
CID 173170823
4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 91078384
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid
CID 150811634
(4R)-4-(methoxymethoxy)hex-1-en-3-one
CID 44513721
4-(2-butylsulfanyl-1-carboxyethoxy)-4-oxobut-2-enoic acid
CID 90978357
(Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88513418
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
1-prop-2-enoyloxypropyl but-2-enoate
CID 141048851
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
(E)-4-decan-5-yloxy-4-oxobut-2-enoic acid
CID 22719389
(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid (CID 174452543) is (Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid is C=CC(=O)C(CC)OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid?
The InChIKey is YTTGAXBKJHOCIC-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H12O5/c1-3-7(11)8(4-2)15-10(14)6-5-9(12)13/h3,5-6,8H,1,4H2,2H3,(H,12,13)/b6-5-.
What are the key properties of (Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid?
(Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid has a molecular weight of 212.20 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid is sourced from PubChem (CID 174452543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).