(9Z,30Z)-nonatriaconta-9,30-dienedioic acid

C39H72O4 — CID 151731001

IUPAC(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
SMILESO=C(O)CCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C39H72O4/c40-38(41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(42)43/h20-23H,1-19,24-37H2,(H,40,41)(H,42,43)/b22-20-,23-21-
InChIKeyRKNXARSTHAEETK-YEUCEMRASA-N
MW605.00 g/mol
LogP13.14
Rot. Bonds36

About (9Z,30Z)-nonatriaconta-9,30-dienedioic acid

(9Z,30Z)-nonatriaconta-9,30-dienedioic acid (PubChem CID 151731001) has the molecular formula C39H72O4 and a molecular weight of 605.00 g/mol. Its IUPAC name is (9Z,30Z)-nonatriaconta-9,30-dienedioic acid.

Molecular Properties

Compound Name(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
PubChem CID151731001
Molecular FormulaC39H72O4
Molecular Weight605.00 g/mol
Exact Mass604.54
IUPAC Name(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
SMILESO=C(O)CCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C39H72O4/c40-38(41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(42)43/h20-23H,1-19,24-37H2,(H,40,41)(H,42,43)/b22-20-,23-21-
InChIKeyRKNXARSTHAEETK-YEUCEMRASA-N
XLogP13.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.00
LogP ≤ 513.14
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'}

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Related Compounds

(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
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,30Z)-nonatriaconta-9,30-dienedioic acid?
The IUPAC name of (9Z,30Z)-nonatriaconta-9,30-dienedioic acid (CID 151731001) is (9Z,30Z)-nonatriaconta-9,30-dienedioic acid.
What is the SMILES notation for (9Z,30Z)-nonatriaconta-9,30-dienedioic acid?
The canonical SMILES for (9Z,30Z)-nonatriaconta-9,30-dienedioic acid is O=C(O)CCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (9Z,30Z)-nonatriaconta-9,30-dienedioic acid?
The InChIKey is RKNXARSTHAEETK-YEUCEMRASA-N. The full InChI is InChI=1S/C39H72O4/c40-38(41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(42)43/h20-23H,1-19,24-37H2,(H,40,41)(H,42,43)/b22-20-,23-21-.
What are the key properties of (9Z,30Z)-nonatriaconta-9,30-dienedioic acid?
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid has a molecular weight of 605.00 g/mol, XLogP of 13.14, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,30Z)-nonatriaconta-9,30-dienedioic acid is sourced from PubChem (CID 151731001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).