(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate

C20H32O8 — CID 162327532

IUPAC(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C\C(=O)OCCCCCC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H28O4.C4H4O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2;5-3(6)1-2-4(7)8/h11-12H,3-10,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b12-11-;2-1-
InChIKeyKHKWVJSBKNNOBD-UUOKLVDSSA-N
MW400.47 g/mol
LogP3.50
Rot. Bonds14

About (Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate

(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate (PubChem CID 162327532) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
PubChem CID162327532
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C\C(=O)OCCCCCC.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H28O4.C4H4O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2;5-3(6)1-2-4(7)8/h11-12H,3-10,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b12-11-;2-1-
InChIKeyKHKWVJSBKNNOBD-UUOKLVDSSA-N
XLogP3.50
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.50
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

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
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
diundecyl (Z)-but-2-enedioate
CID 5354455

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate?
The IUPAC name of (Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate (CID 162327532) is (Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate.
What is the SMILES notation for (Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate?
The canonical SMILES for (Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate is CCCCCCOC(=O)/C=C\C(=O)OCCCCCC.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate?
The InChIKey is KHKWVJSBKNNOBD-UUOKLVDSSA-N. The full InChI is InChI=1S/C16H28O4.C4H4O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2;5-3(6)1-2-4(7)8/h11-12H,3-10,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b12-11-;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate?
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate has a molecular weight of 400.47 g/mol, XLogP of 3.50, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate is sourced from PubChem (CID 162327532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).