(Z,7R)-18-amino-18-butyldocos-9-en-7-ol

C26H53NO — CID 87396164

IUPAC(Z,7R)-18-amino-18-butyldocos-9-en-7-ol
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(N)(CCCC)CCCC
InChIInChI=1S/C26H53NO/c1-4-7-10-17-20-25(28)21-18-15-13-11-12-14-16-19-24-26(27,22-8-5-2)23-9-6-3/h15,18,25,28H,4-14,16-17,19-24,27H2,1-3H3/b18-15-/t25-/m1/s1
InChIKeyPCNAEYMIKYNKBT-WMFZAQHTSA-N
MW395.72 g/mol
LogP8.07
Rot. Bonds21

About (Z,7R)-18-amino-18-butyldocos-9-en-7-ol

(Z,7R)-18-amino-18-butyldocos-9-en-7-ol (PubChem CID 87396164) has the molecular formula C26H53NO and a molecular weight of 395.72 g/mol. Its IUPAC name is (Z,7R)-18-amino-18-butyldocos-9-en-7-ol.

Molecular Properties

Compound Name(Z,7R)-18-amino-18-butyldocos-9-en-7-ol
PubChem CID87396164
Molecular FormulaC26H53NO
Molecular Weight395.72 g/mol
Exact Mass395.41
IUPAC Name(Z,7R)-18-amino-18-butyldocos-9-en-7-ol
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(N)(CCCC)CCCC
InChIInChI=1S/C26H53NO/c1-4-7-10-17-20-25(28)21-18-15-13-11-12-14-16-19-24-26(27,22-8-5-2)23-9-6-3/h15,18,25,28H,4-14,16-17,19-24,27H2,1-3H3/b18-15-/t25-/m1/s1
InChIKeyPCNAEYMIKYNKBT-WMFZAQHTSA-N
XLogP8.07
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.72
LogP ≤ 58.07
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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Frequently Asked Questions

What is the IUPAC name of (Z,7R)-18-amino-18-butyldocos-9-en-7-ol?
The IUPAC name of (Z,7R)-18-amino-18-butyldocos-9-en-7-ol (CID 87396164) is (Z,7R)-18-amino-18-butyldocos-9-en-7-ol.
What is the SMILES notation for (Z,7R)-18-amino-18-butyldocos-9-en-7-ol?
The canonical SMILES for (Z,7R)-18-amino-18-butyldocos-9-en-7-ol is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(N)(CCCC)CCCC.
What is the InChIKey of (Z,7R)-18-amino-18-butyldocos-9-en-7-ol?
The InChIKey is PCNAEYMIKYNKBT-WMFZAQHTSA-N. The full InChI is InChI=1S/C26H53NO/c1-4-7-10-17-20-25(28)21-18-15-13-11-12-14-16-19-24-26(27,22-8-5-2)23-9-6-3/h15,18,25,28H,4-14,16-17,19-24,27H2,1-3H3/b18-15-/t25-/m1/s1.
What are the key properties of (Z,7R)-18-amino-18-butyldocos-9-en-7-ol?
(Z,7R)-18-amino-18-butyldocos-9-en-7-ol has a molecular weight of 395.72 g/mol, XLogP of 8.07, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,7R)-18-amino-18-butyldocos-9-en-7-ol is sourced from PubChem (CID 87396164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).