(9Z,33Z)-dotetraconta-9,33-dienedioic acid

C42H78O4 — CID 87211353

IUPAC(9Z,33Z)-dotetraconta-9,33-dienedioic acid
SMILESO=C(O)CCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C42H78O4/c43-41(44)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(45)46/h23-26H,1-22,27-40H2,(H,43,44)(H,45,46)/b25-23-,26-24-
InChIKeyJFEVAHRVNNYKES-YPAXQUSRSA-N
MW647.08 g/mol
LogP14.31
Rot. Bonds39

About (9Z,33Z)-dotetraconta-9,33-dienedioic acid

(9Z,33Z)-dotetraconta-9,33-dienedioic acid (PubChem CID 87211353) has the molecular formula C42H78O4 and a molecular weight of 647.08 g/mol. Its IUPAC name is (9Z,33Z)-dotetraconta-9,33-dienedioic acid.

Molecular Properties

Compound Name(9Z,33Z)-dotetraconta-9,33-dienedioic acid
PubChem CID87211353
Molecular FormulaC42H78O4
Molecular Weight647.08 g/mol
Exact Mass646.59
IUPAC Name(9Z,33Z)-dotetraconta-9,33-dienedioic acid
SMILESO=C(O)CCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C42H78O4/c43-41(44)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(45)46/h23-26H,1-22,27-40H2,(H,43,44)(H,45,46)/b25-23-,26-24-
InChIKeyJFEVAHRVNNYKES-YPAXQUSRSA-N
XLogP14.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.08
LogP ≤ 514.31
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'}

Analyze (9Z,33Z)-dotetraconta-9,33-dienedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
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
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
15-hydroxypentadec-10-enoic acid
CID 165358734
(Z)-32-hydroxydotriacont-23-enoic acid
CID 13377993
docos-13-enoic acid
CID 173024393
nonacos-6-enoic acid
CID 169277319
octadecanoic acid;bis((Z)-octadec-9-enoic acid)
CID 88752533

Frequently Asked Questions

What is the IUPAC name of (9Z,33Z)-dotetraconta-9,33-dienedioic acid?
The IUPAC name of (9Z,33Z)-dotetraconta-9,33-dienedioic acid (CID 87211353) is (9Z,33Z)-dotetraconta-9,33-dienedioic acid.
What is the SMILES notation for (9Z,33Z)-dotetraconta-9,33-dienedioic acid?
The canonical SMILES for (9Z,33Z)-dotetraconta-9,33-dienedioic acid is O=C(O)CCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (9Z,33Z)-dotetraconta-9,33-dienedioic acid?
The InChIKey is JFEVAHRVNNYKES-YPAXQUSRSA-N. The full InChI is InChI=1S/C42H78O4/c43-41(44)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(45)46/h23-26H,1-22,27-40H2,(H,43,44)(H,45,46)/b25-23-,26-24-.
What are the key properties of (9Z,33Z)-dotetraconta-9,33-dienedioic acid?
(9Z,33Z)-dotetraconta-9,33-dienedioic acid has a molecular weight of 647.08 g/mol, XLogP of 14.31, 39 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,33Z)-dotetraconta-9,33-dienedioic acid is sourced from PubChem (CID 87211353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).