(Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid

C16H24O8 — CID 159117399

IUPAC(Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid
SMILESCCCC/C(=C/C(=O)O)C(=O)O.CCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/2C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10;1-2-3-4-6(8(11)12)5-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10);5H,2-4H2,1H3,(H,9,10)(H,11,12)/b5-4-;6-5-
InChIKeyKFGKGBIBPMRFSY-REEYZRKBSA-N
MW344.36 g/mol
LogP2.24
Rot. Bonds10

About (Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid

(Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid (PubChem CID 159117399) 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;(Z)-2-butylbut-2-enedioic acid.

Molecular Properties

Compound Name(Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid
PubChem CID159117399
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name(Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid
SMILESCCCC/C(=C/C(=O)O)C(=O)O.CCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/2C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10;1-2-3-4-6(8(11)12)5-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10);5H,2-4H2,1H3,(H,9,10)(H,11,12)/b5-4-;6-5-
InChIKeyKFGKGBIBPMRFSY-REEYZRKBSA-N
XLogP2.24
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
(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
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;(Z)-2-butylbut-2-enedioic acid?
The IUPAC name of (Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid (CID 159117399) is (Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid.
What is the SMILES notation for (Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid?
The canonical SMILES for (Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid is CCCC/C(=C/C(=O)O)C(=O)O.CCCCOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid?
The InChIKey is KFGKGBIBPMRFSY-REEYZRKBSA-N. The full InChI is InChI=1S/2C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10;1-2-3-4-6(8(11)12)5-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10);5H,2-4H2,1H3,(H,9,10)(H,11,12)/b5-4-;6-5-.
What are the key properties of (Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid?
(Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid has a molecular weight of 344.36 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid is sourced from PubChem (CID 159117399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).