(E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol

C23H47NO — CID 59013493

IUPAC(E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CCC(C)CC
InChIInChI=1S/C23H47NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)22(24)20-19-21(3)5-2/h17-18,21-23,25H,4-16,19-20,24H2,1-3H3/b18-17+/t21?,22-,23+/m0/s1
InChIKeyOZPLKELPYZNBTI-VBJLNHBOSA-N
MW353.64 g/mol
LogP6.76
Rot. Bonds18

About (E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol

(E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol (PubChem CID 59013493) has the molecular formula C23H47NO and a molecular weight of 353.64 g/mol. Its IUPAC name is (E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol.

Molecular Properties

Compound Name(E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol
PubChem CID59013493
Molecular FormulaC23H47NO
Molecular Weight353.64 g/mol
Exact Mass353.37
IUPAC Name(E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CCC(C)CC
InChIInChI=1S/C23H47NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)22(24)20-19-21(3)5-2/h17-18,21-23,25H,4-16,19-20,24H2,1-3H3/b18-17+/t21?,22-,23+/m0/s1
InChIKeyOZPLKELPYZNBTI-VBJLNHBOSA-N
XLogP6.76
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.64
LogP ≤ 56.76
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 (E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol?
The IUPAC name of (E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol (CID 59013493) is (E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol.
What is the SMILES notation for (E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol?
The canonical SMILES for (E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CCC(C)CC.
What is the InChIKey of (E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol?
The InChIKey is OZPLKELPYZNBTI-VBJLNHBOSA-N. The full InChI is InChI=1S/C23H47NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)22(24)20-19-21(3)5-2/h17-18,21-23,25H,4-16,19-20,24H2,1-3H3/b18-17+/t21?,22-,23+/m0/s1.
What are the key properties of (E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol?
(E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol has a molecular weight of 353.64 g/mol, XLogP of 6.76, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7R)-6-amino-3-methyldocos-8-en-7-ol is sourced from PubChem (CID 59013493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).