(3S)-3-amino-2-methyldocos-13-en-4-ol

C23H47NO — CID 123342482

IUPAC(3S)-3-amino-2-methyldocos-13-en-4-ol
SMILESCCCCCCCCC=CCCCCCCCCC(O)[C@@H](N)C(C)C
InChIInChI=1S/C23H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)23(24)21(2)3/h11-12,21-23,25H,4-10,13-20,24H2,1-3H3/t22?,23-/m0/s1
InChIKeyKTRXOYZLLYPBRV-WCSIJFPASA-N
MW353.64 g/mol
LogP6.76
Rot. Bonds18

About (3S)-3-amino-2-methyldocos-13-en-4-ol

(3S)-3-amino-2-methyldocos-13-en-4-ol (PubChem CID 123342482) has the molecular formula C23H47NO and a molecular weight of 353.64 g/mol. Its IUPAC name is (3S)-3-amino-2-methyldocos-13-en-4-ol.

Molecular Properties

Compound Name(3S)-3-amino-2-methyldocos-13-en-4-ol
PubChem CID123342482
Molecular FormulaC23H47NO
Molecular Weight353.64 g/mol
Exact Mass353.37
IUPAC Name(3S)-3-amino-2-methyldocos-13-en-4-ol
SMILESCCCCCCCCC=CCCCCCCCCC(O)[C@@H](N)C(C)C
InChIInChI=1S/C23H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)23(24)21(2)3/h11-12,21-23,25H,4-10,13-20,24H2,1-3H3/t22?,23-/m0/s1
InChIKeyKTRXOYZLLYPBRV-WCSIJFPASA-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 (3S)-3-amino-2-methyldocos-13-en-4-ol?
The IUPAC name of (3S)-3-amino-2-methyldocos-13-en-4-ol (CID 123342482) is (3S)-3-amino-2-methyldocos-13-en-4-ol.
What is the SMILES notation for (3S)-3-amino-2-methyldocos-13-en-4-ol?
The canonical SMILES for (3S)-3-amino-2-methyldocos-13-en-4-ol is CCCCCCCCC=CCCCCCCCCC(O)[C@@H](N)C(C)C.
What is the InChIKey of (3S)-3-amino-2-methyldocos-13-en-4-ol?
The InChIKey is KTRXOYZLLYPBRV-WCSIJFPASA-N. The full InChI is InChI=1S/C23H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)23(24)21(2)3/h11-12,21-23,25H,4-10,13-20,24H2,1-3H3/t22?,23-/m0/s1.
What are the key properties of (3S)-3-amino-2-methyldocos-13-en-4-ol?
(3S)-3-amino-2-methyldocos-13-en-4-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 (3S)-3-amino-2-methyldocos-13-en-4-ol is sourced from PubChem (CID 123342482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).