(E,5S,6R)-5-amino-2-methylhenicos-7-en-6-ol

C22H45NO — CID 59013492

IUPAC(E,5S,6R)-5-amino-2-methylhenicos-7-en-6-ol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CCC(C)C
InChIInChI=1S/C22H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)21(23)19-18-20(2)3/h16-17,20-22,24H,4-15,18-19,23H2,1-3H3/b17-16+/t21-,22+/m0/s1
InChIKeyQJTFOSYXWGBGEG-FYBNUODKSA-N
MW339.61 g/mol
LogP6.37
Rot. Bonds17

About (E,5S,6R)-5-amino-2-methylhenicos-7-en-6-ol

(E,5S,6R)-5-amino-2-methylhenicos-7-en-6-ol (PubChem CID 59013492) has the molecular formula C22H45NO and a molecular weight of 339.61 g/mol. Its IUPAC name is (E,5S,6R)-5-amino-2-methylhenicos-7-en-6-ol.

Molecular Properties

Compound Name(E,5S,6R)-5-amino-2-methylhenicos-7-en-6-ol
PubChem CID59013492
Molecular FormulaC22H45NO
Molecular Weight339.61 g/mol
Exact Mass339.35
IUPAC Name(E,5S,6R)-5-amino-2-methylhenicos-7-en-6-ol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CCC(C)C
InChIInChI=1S/C22H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)21(23)19-18-20(2)3/h16-17,20-22,24H,4-15,18-19,23H2,1-3H3/b17-16+/t21-,22+/m0/s1
InChIKeyQJTFOSYXWGBGEG-FYBNUODKSA-N
XLogP6.37
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.61
LogP ≤ 56.37
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,5S,6R)-5-amino-2-methylhenicos-7-en-6-ol?
The IUPAC name of (E,5S,6R)-5-amino-2-methylhenicos-7-en-6-ol (CID 59013492) is (E,5S,6R)-5-amino-2-methylhenicos-7-en-6-ol.
What is the SMILES notation for (E,5S,6R)-5-amino-2-methylhenicos-7-en-6-ol?
The canonical SMILES for (E,5S,6R)-5-amino-2-methylhenicos-7-en-6-ol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CCC(C)C.
What is the InChIKey of (E,5S,6R)-5-amino-2-methylhenicos-7-en-6-ol?
The InChIKey is QJTFOSYXWGBGEG-FYBNUODKSA-N. The full InChI is InChI=1S/C22H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)21(23)19-18-20(2)3/h16-17,20-22,24H,4-15,18-19,23H2,1-3H3/b17-16+/t21-,22+/m0/s1.
What are the key properties of (E,5S,6R)-5-amino-2-methylhenicos-7-en-6-ol?
(E,5S,6R)-5-amino-2-methylhenicos-7-en-6-ol has a molecular weight of 339.61 g/mol, XLogP of 6.37, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,6R)-5-amino-2-methylhenicos-7-en-6-ol is sourced from PubChem (CID 59013492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).