12-formylhenicos-9-enedioic acid

C22H38O5 — CID 161256123

IUPAC12-formylhenicos-9-enedioic acid
SMILESO=CC(CC=CCCCCCCCC(=O)O)CCCCCCCCC(=O)O
InChIInChI=1S/C22H38O5/c23-19-20(16-12-8-5-6-10-14-18-22(26)27)15-11-7-3-1-2-4-9-13-17-21(24)25/h7,11,19-20H,1-6,8-10,12-18H2,(H,24,25)(H,26,27)
InChIKeyICJYBFNGNCKCPP-UHFFFAOYSA-N
MW382.54 g/mol
LogP5.77
Rot. Bonds20

About 12-formylhenicos-9-enedioic acid

12-formylhenicos-9-enedioic acid (PubChem CID 161256123) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 12-formylhenicos-9-enedioic acid.

Molecular Properties

Compound Name12-formylhenicos-9-enedioic acid
PubChem CID161256123
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name12-formylhenicos-9-enedioic acid
SMILESO=CC(CC=CCCCCCCCC(=O)O)CCCCCCCCC(=O)O
InChIInChI=1S/C22H38O5/c23-19-20(16-12-8-5-6-10-14-18-22(26)27)15-11-7-3-1-2-4-9-13-17-21(24)25/h7,11,19-20H,1-6,8-10,12-18H2,(H,24,25)(H,26,27)
InChIKeyICJYBFNGNCKCPP-UHFFFAOYSA-N
XLogP5.77
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-formyloctadecanedioic acid
CID 118354608
(12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid
CID 54536675
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
tetradec-6-enedioic acid
CID 151545129
(Z)-dodec-5-enedioic acid
CID 86751837
(Z)-16-methylheptadec-8-enoic acid
CID 10731639
24-methylpentacos-9-enoic acid
CID 57190789
(E)-octadec-4-enedioic acid
CID 166071490
(E)-pentadec-4-enedioic acid
CID 156873655
12-hydroxyhenicos-14-enoic acid
CID 169277303

Frequently Asked Questions

What is the IUPAC name of 12-formylhenicos-9-enedioic acid?
The IUPAC name of 12-formylhenicos-9-enedioic acid (CID 161256123) is 12-formylhenicos-9-enedioic acid.
What is the SMILES notation for 12-formylhenicos-9-enedioic acid?
The canonical SMILES for 12-formylhenicos-9-enedioic acid is O=CC(CC=CCCCCCCCC(=O)O)CCCCCCCCC(=O)O.
What is the InChIKey of 12-formylhenicos-9-enedioic acid?
The InChIKey is ICJYBFNGNCKCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c23-19-20(16-12-8-5-6-10-14-18-22(26)27)15-11-7-3-1-2-4-9-13-17-21(24)25/h7,11,19-20H,1-6,8-10,12-18H2,(H,24,25)(H,26,27).
What are the key properties of 12-formylhenicos-9-enedioic acid?
12-formylhenicos-9-enedioic acid has a molecular weight of 382.54 g/mol, XLogP of 5.77, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-formylhenicos-9-enedioic acid is sourced from PubChem (CID 161256123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).