(Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid

C30H58O3 — CID 174565901

IUPAC(Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCC(C(O)C(CCCCCC(=O)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H58O3/c1-8-9-10-11-12-13-14-15-16-17-19-22-25(29(2,3)4)28(33)26(30(5,6)7)23-20-18-21-24-27(31)32/h15-16,25-26,28,33H,8-14,17-24H2,1-7H3,(H,31,32)/b16-15-
InChIKeyXUIMKMPHHSOGCD-NXVVXOECSA-N
MW466.79 g/mol
LogP9.18
Rot. Bonds19

About (Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid

(Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid (PubChem CID 174565901) has the molecular formula C30H58O3 and a molecular weight of 466.79 g/mol. Its IUPAC name is (Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid.

Molecular Properties

Compound Name(Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid
PubChem CID174565901
Molecular FormulaC30H58O3
Molecular Weight466.79 g/mol
Exact Mass466.44
IUPAC Name(Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid
SMILESCCCCCCCC/C=C\CCCC(C(O)C(CCCCCC(=O)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H58O3/c1-8-9-10-11-12-13-14-15-16-17-19-22-25(29(2,3)4)28(33)26(30(5,6)7)23-20-18-21-24-27(31)32/h15-16,25-26,28,33H,8-14,17-24H2,1-7H3,(H,31,32)/b16-15-
InChIKeyXUIMKMPHHSOGCD-NXVVXOECSA-N
XLogP9.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 59.18
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

(Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid
CID 174565902
14-hydroxydotriacont-20-enoic acid
CID 168720018
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
docos-13-enoic acid
CID 173024393
nonacos-6-enoic acid
CID 169277319
octadecanoic acid;bis((Z)-octadec-9-enoic acid)
CID 88752533
(E)-hexadec-8-enoic acid
CID 6430788
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

Frequently Asked Questions

What is the IUPAC name of (Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid?
The IUPAC name of (Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid (CID 174565901) is (Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid.
What is the SMILES notation for (Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid?
The canonical SMILES for (Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid is CCCCCCCC/C=C\CCCC(C(O)C(CCCCCC(=O)O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid?
The InChIKey is XUIMKMPHHSOGCD-NXVVXOECSA-N. The full InChI is InChI=1S/C30H58O3/c1-8-9-10-11-12-13-14-15-16-17-19-22-25(29(2,3)4)28(33)26(30(5,6)7)23-20-18-21-24-27(31)32/h15-16,25-26,28,33H,8-14,17-24H2,1-7H3,(H,31,32)/b16-15-.
What are the key properties of (Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid?
(Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid has a molecular weight of 466.79 g/mol, XLogP of 9.18, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid is sourced from PubChem (CID 174565901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).