butan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid

C12H16O8 — CID 88769122

IUPACbutan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid
SMILESCCCCO.O=C(O)/C=C\C(=O)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C8H6O7.C4H10O/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12;1-2-3-4-5/h1-4H,(H,9,10)(H,11,12);5H,2-4H2,1H3/b3-1-,4-2-;
InChIKeyNHIPXXIRPCZGSL-HTEJUATFSA-N
MW288.25 g/mol
LogP0.12
Rot. Bonds6

About butan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid

butan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid (PubChem CID 88769122) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is butan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Namebutan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid
PubChem CID88769122
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Namebutan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid
SMILESCCCCO.O=C(O)/C=C\C(=O)OC(=O)/C=C\C(=O)O
InChIInChI=1S/C8H6O7.C4H10O/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12;1-2-3-4-5/h1-4H,(H,9,10)(H,11,12);5H,2-4H2,1H3/b3-1-,4-2-;
InChIKeyNHIPXXIRPCZGSL-HTEJUATFSA-N
XLogP0.12
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol
CID 87766277
4-hexadecanoyloxy-4-oxobut-2-enoic acid
CID 91150907
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
potassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium
CID 173152105
but-2-enedioic acid;undecane
CID 157202832
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
butan-1-ol;prop-2-enoic acid
CID 18402454
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578
4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid
CID 173461660

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of butan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid (CID 88769122) is butan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for butan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for butan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid is CCCCO.O=C(O)/C=C\C(=O)OC(=O)/C=C\C(=O)O.
What is the InChIKey of butan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid?
The InChIKey is NHIPXXIRPCZGSL-HTEJUATFSA-N. The full InChI is InChI=1S/C8H6O7.C4H10O/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12;1-2-3-4-5/h1-4H,(H,9,10)(H,11,12);5H,2-4H2,1H3/b3-1-,4-2-;.
What are the key properties of butan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid?
butan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid has a molecular weight of 288.25 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 88769122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).