(9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid

C40H74O6 — CID 88696832

IUPAC(9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid
SMILESO=C(O)CCCCCCC/C=C\CCCCCCCCCCCC(O)(O)CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C40H74O6/c41-38(42)34-30-26-22-18-14-10-6-3-1-2-4-8-12-16-20-24-28-32-36-40(45,46)37-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-39(43)44/h3,5-7,45-46H,1-2,4,8-37H2,(H,41,42)(H,43,44)/b6-3-,7-5-
InChIKeyBYBCTCXAGTXIGQ-KKWTZDJOSA-N
MW651.03 g/mol
LogP11.82
Rot. Bonds37

About (9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid

(9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid (PubChem CID 88696832) has the molecular formula C40H74O6 and a molecular weight of 651.03 g/mol. Its IUPAC name is (9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid.

Molecular Properties

Compound Name(9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid
PubChem CID88696832
Molecular FormulaC40H74O6
Molecular Weight651.03 g/mol
Exact Mass650.55
IUPAC Name(9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid
SMILESO=C(O)CCCCCCC/C=C\CCCCCCCCCCCC(O)(O)CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C40H74O6/c41-38(42)34-30-26-22-18-14-10-6-3-1-2-4-8-12-16-20-24-28-32-36-40(45,46)37-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-39(43)44/h3,5-7,45-46H,1-2,4,8-37H2,(H,41,42)(H,43,44)/b6-3-,7-5-
InChIKeyBYBCTCXAGTXIGQ-KKWTZDJOSA-N
XLogP11.82
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.03
LogP ≤ 511.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
(9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid
CID 140675774
15-hydroxypentadec-10-enoic acid
CID 165358734
(Z)-32-hydroxydotriacont-23-enoic acid
CID 13377993
calcium;octadec-9-enoic acid;oxygen(2-)
CID 160947643

Frequently Asked Questions

What is the IUPAC name of (9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid?
The IUPAC name of (9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid (CID 88696832) is (9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid.
What is the SMILES notation for (9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid?
The canonical SMILES for (9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid is O=C(O)CCCCCCC/C=C\CCCCCCCCCCCC(O)(O)CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid?
The InChIKey is BYBCTCXAGTXIGQ-KKWTZDJOSA-N. The full InChI is InChI=1S/C40H74O6/c41-38(42)34-30-26-22-18-14-10-6-3-1-2-4-8-12-16-20-24-28-32-36-40(45,46)37-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-39(43)44/h3,5-7,45-46H,1-2,4,8-37H2,(H,41,42)(H,43,44)/b6-3-,7-5-.
What are the key properties of (9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid?
(9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid has a molecular weight of 651.03 g/mol, XLogP of 11.82, 37 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,31Z)-19,19-dihydroxytetraconta-9,31-dienedioic acid is sourced from PubChem (CID 88696832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).