(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol

C12H22O5 — CID 87766277

IUPAC(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol
SMILESCCCCCCO.CCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C6H8O4.C6H14O/c1-2-10-6(9)4-3-5(7)8;1-2-3-4-5-6-7/h3-4H,2H2,1H3,(H,7,8);7H,2-6H2,1H3/b4-3-;
InChIKeyXYMLGVWQKBSUJD-LNKPDPKZSA-N
MW246.30 g/mol
LogP1.75
Rot. Bonds7

About (Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol

(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol (PubChem CID 87766277) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol.

Molecular Properties

Compound Name(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol
PubChem CID87766277
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol
SMILESCCCCCCO.CCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C6H8O4.C6H14O/c1-2-10-6(9)4-3-5(7)8;1-2-3-4-5-6-7/h3-4H,2H2,1H3,(H,7,8);7H,2-6H2,1H3/b4-3-;
InChIKeyXYMLGVWQKBSUJD-LNKPDPKZSA-N
XLogP1.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279

Frequently Asked Questions

What is the IUPAC name of (Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol?
The IUPAC name of (Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol (CID 87766277) is (Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol.
What is the SMILES notation for (Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol?
The canonical SMILES for (Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol is CCCCCCO.CCOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol?
The InChIKey is XYMLGVWQKBSUJD-LNKPDPKZSA-N. The full InChI is InChI=1S/C6H8O4.C6H14O/c1-2-10-6(9)4-3-5(7)8;1-2-3-4-5-6-7/h3-4H,2H2,1H3,(H,7,8);7H,2-6H2,1H3/b4-3-;.
What are the key properties of (Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol?
(Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol has a molecular weight of 246.30 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-ethoxy-4-oxobut-2-enoic acid;hexan-1-ol is sourced from PubChem (CID 87766277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).