(33Z)-octatetraconta-2,33-dienedioic acid

C48H90O4 — CID 87703838

IUPAC(33Z)-octatetraconta-2,33-dienedioic acid
SMILESO=C(O)C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C48H90O4/c49-47(50)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48(51)52/h17,19,44,46H,1-16,18,20-43,45H2,(H,49,50)(H,51,52)/b19-17-,46-44?
InChIKeyZSJIJSYGHPUXIT-JWQLNHDYSA-N
MW731.24 g/mol
LogP16.65
Rot. Bonds45

About (33Z)-octatetraconta-2,33-dienedioic acid

(33Z)-octatetraconta-2,33-dienedioic acid (PubChem CID 87703838) has the molecular formula C48H90O4 and a molecular weight of 731.24 g/mol. Its IUPAC name is (33Z)-octatetraconta-2,33-dienedioic acid.

Molecular Properties

Compound Name(33Z)-octatetraconta-2,33-dienedioic acid
PubChem CID87703838
Molecular FormulaC48H90O4
Molecular Weight731.24 g/mol
Exact Mass730.68
IUPAC Name(33Z)-octatetraconta-2,33-dienedioic acid
SMILESO=C(O)C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C48H90O4/c49-47(50)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48(51)52/h17,19,44,46H,1-16,18,20-43,45H2,(H,49,50)(H,51,52)/b19-17-,46-44?
InChIKeyZSJIJSYGHPUXIT-JWQLNHDYSA-N
XLogP16.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds45
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.24
LogP ≤ 516.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-undec-2-enedioic acid
CID 59435158
tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid
CID 87262111
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
(Z)-dodec-5-enedioic acid
CID 86751837
(E)-octadec-4-enedioic acid
CID 166071490
(E)-pentadec-4-enedioic acid
CID 156873655
8-methylhexadec-2-enedioic acid
CID 150047920
(2E,4E)-nonadeca-2,4-dienedioic acid
CID 87405159
(2E,4E)-undeca-2,4-dienedioic acid
CID 87404972

Frequently Asked Questions

What is the IUPAC name of (33Z)-octatetraconta-2,33-dienedioic acid?
The IUPAC name of (33Z)-octatetraconta-2,33-dienedioic acid (CID 87703838) is (33Z)-octatetraconta-2,33-dienedioic acid.
What is the SMILES notation for (33Z)-octatetraconta-2,33-dienedioic acid?
The canonical SMILES for (33Z)-octatetraconta-2,33-dienedioic acid is O=C(O)C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of (33Z)-octatetraconta-2,33-dienedioic acid?
The InChIKey is ZSJIJSYGHPUXIT-JWQLNHDYSA-N. The full InChI is InChI=1S/C48H90O4/c49-47(50)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48(51)52/h17,19,44,46H,1-16,18,20-43,45H2,(H,49,50)(H,51,52)/b19-17-,46-44?.
What are the key properties of (33Z)-octatetraconta-2,33-dienedioic acid?
(33Z)-octatetraconta-2,33-dienedioic acid has a molecular weight of 731.24 g/mol, XLogP of 16.65, 45 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (33Z)-octatetraconta-2,33-dienedioic acid is sourced from PubChem (CID 87703838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).