(Z)-4-butoxy-4-oxobut-2-enoic acid

C16H24O8 — CID 175730618

IUPAC(Z)-4-butoxy-4-oxobut-2-enoic acid
SMILESCCCCOC(=O)/C=C\C(=O)O.CCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/2C8H12O4/c2*1-2-3-6-12-8(11)5-4-7(9)10/h2*4-5H,2-3,6H2,1H3,(H,9,10)/b2*5-4-
InChIKeyXVQGJEWFELAUMR-KERYXKJGSA-N
MW344.36 g/mol
LogP1.94
Rot. Bonds10

About (Z)-4-butoxy-4-oxobut-2-enoic acid

(Z)-4-butoxy-4-oxobut-2-enoic acid (PubChem CID 175730618) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is (Z)-4-butoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-butoxy-4-oxobut-2-enoic acid
PubChem CID175730618
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name(Z)-4-butoxy-4-oxobut-2-enoic acid
SMILESCCCCOC(=O)/C=C\C(=O)O.CCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/2C8H12O4/c2*1-2-3-6-12-8(11)5-4-7(9)10/h2*4-5H,2-3,6H2,1H3,(H,9,10)/b2*5-4-
InChIKeyXVQGJEWFELAUMR-KERYXKJGSA-N
XLogP1.94
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
CID 57489595
CID 57489595
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979

Frequently Asked Questions

What is the IUPAC name of (Z)-4-butoxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-butoxy-4-oxobut-2-enoic acid (CID 175730618) is (Z)-4-butoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-butoxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-butoxy-4-oxobut-2-enoic acid is CCCCOC(=O)/C=C\C(=O)O.CCCCOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-butoxy-4-oxobut-2-enoic acid?
The InChIKey is XVQGJEWFELAUMR-KERYXKJGSA-N. The full InChI is InChI=1S/2C8H12O4/c2*1-2-3-6-12-8(11)5-4-7(9)10/h2*4-5H,2-3,6H2,1H3,(H,9,10)/b2*5-4-.
What are the key properties of (Z)-4-butoxy-4-oxobut-2-enoic acid?
(Z)-4-butoxy-4-oxobut-2-enoic acid has a molecular weight of 344.36 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-butoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 175730618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).