(Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid

C30H56O4 — CID 174565902

IUPAC(Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCC(C(O)C(CC(=O)CCCC(=O)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H56O4/c1-8-9-10-11-12-13-14-15-16-17-18-21-25(29(2,3)4)28(34)26(30(5,6)7)23-24(31)20-19-22-27(32)33/h15-16,25-26,28,34H,8-14,17-23H2,1-7H3,(H,32,33)/b16-15-
InChIKeyGHTQCOLOYGMSFA-NXVVXOECSA-N
MW480.77 g/mol
LogP8.36
Rot. Bonds19

About (Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid

(Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid (PubChem CID 174565902) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is (Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid.

Molecular Properties

Compound Name(Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid
PubChem CID174565902
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Name(Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCC(C(O)C(CC(=O)CCCC(=O)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H56O4/c1-8-9-10-11-12-13-14-15-16-17-18-21-25(29(2,3)4)28(34)26(30(5,6)7)23-24(31)20-19-22-27(32)33/h15-16,25-26,28,34H,8-14,17-23H2,1-7H3,(H,32,33)/b16-15-
InChIKeyGHTQCOLOYGMSFA-NXVVXOECSA-N
XLogP8.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid
CID 174565901
6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide
CID 174550922
triacont-6-enoic acid
CID 169276816
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(Z)-tetradec-5-enoic acid
CID 5312400
heptacos-5-enoic acid
CID 169277466
(Z)-tricos-5-enoic acid
CID 170849785

Frequently Asked Questions

What is the IUPAC name of (Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid?
The IUPAC name of (Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid (CID 174565902) is (Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid.
What is the SMILES notation for (Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid?
The canonical SMILES for (Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid is CCCCCCCC/C=C\CCCC(C(O)C(CC(=O)CCCC(=O)O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid?
The InChIKey is GHTQCOLOYGMSFA-NXVVXOECSA-N. The full InChI is InChI=1S/C30H56O4/c1-8-9-10-11-12-13-14-15-16-17-18-21-25(29(2,3)4)28(34)26(30(5,6)7)23-24(31)20-19-22-27(32)33/h15-16,25-26,28,34H,8-14,17-23H2,1-7H3,(H,32,33)/b16-15-.
What are the key properties of (Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid?
(Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid has a molecular weight of 480.77 g/mol, XLogP of 8.36, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid is sourced from PubChem (CID 174565902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).