diundecyl (Z)-but-2-enedioate

C26H48O4 — CID 5354455

IUPACdiundecyl (Z)-but-2-enedioate
SMILESCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCC
InChIInChI=1S/C26H48O4/c1-3-5-7-9-11-13-15-17-19-23-29-25(27)21-22-26(28)30-24-20-18-16-14-12-10-8-6-4-2/h21-22H,3-20,23-24H2,1-2H3/b22-21-
InChIKeyFBVIPHHSIBKNAH-DQRAZIAOSA-N
MW424.67 g/mol
LogP7.69
Rot. Bonds22

About diundecyl (Z)-but-2-enedioate

diundecyl (Z)-but-2-enedioate (PubChem CID 5354455) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is diundecyl (Z)-but-2-enedioate.

Molecular Properties

Compound Namediundecyl (Z)-but-2-enedioate
PubChem CID5354455
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Namediundecyl (Z)-but-2-enedioate
SMILESCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCC
InChIInChI=1S/C26H48O4/c1-3-5-7-9-11-13-15-17-19-23-29-25(27)21-22-26(28)30-24-20-18-16-14-12-10-8-6-4-2/h21-22H,3-20,23-24H2,1-2H3/b22-21-
InChIKeyFBVIPHHSIBKNAH-DQRAZIAOSA-N
XLogP7.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.69
H-Bond Donors ≤ 50
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

4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
diheptyl but-2-enedioate;ethene
CID 173308008
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
heptyl (Z)-4-amino-4-oxobut-2-enoate
CID 139644348
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048

Frequently Asked Questions

What is the IUPAC name of diundecyl (Z)-but-2-enedioate?
The IUPAC name of diundecyl (Z)-but-2-enedioate (CID 5354455) is diundecyl (Z)-but-2-enedioate.
What is the SMILES notation for diundecyl (Z)-but-2-enedioate?
The canonical SMILES for diundecyl (Z)-but-2-enedioate is CCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCC.
What is the InChIKey of diundecyl (Z)-but-2-enedioate?
The InChIKey is FBVIPHHSIBKNAH-DQRAZIAOSA-N. The full InChI is InChI=1S/C26H48O4/c1-3-5-7-9-11-13-15-17-19-23-29-25(27)21-22-26(28)30-24-20-18-16-14-12-10-8-6-4-2/h21-22H,3-20,23-24H2,1-2H3/b22-21-.
What are the key properties of diundecyl (Z)-but-2-enedioate?
diundecyl (Z)-but-2-enedioate has a molecular weight of 424.67 g/mol, XLogP of 7.69, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diundecyl (Z)-but-2-enedioate is sourced from PubChem (CID 5354455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).