4-(2-aminoethyl)hexacosan-4-ol

C28H59NO — CID 87068470

IUPAC4-(2-aminoethyl)hexacosan-4-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)(CCC)CCN
InChIInChI=1S/C28H59NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(30,24-4-2)26-27-29/h30H,3-27,29H2,1-2H3
InChIKeyDZCAEHZUVWKIKL-UHFFFAOYSA-N
MW425.79 g/mol
LogP9.08
Rot. Bonds25

About 4-(2-aminoethyl)hexacosan-4-ol

4-(2-aminoethyl)hexacosan-4-ol (PubChem CID 87068470) has the molecular formula C28H59NO and a molecular weight of 425.79 g/mol. Its IUPAC name is 4-(2-aminoethyl)hexacosan-4-ol.

Molecular Properties

Compound Name4-(2-aminoethyl)hexacosan-4-ol
PubChem CID87068470
Molecular FormulaC28H59NO
Molecular Weight425.79 g/mol
Exact Mass425.46
IUPAC Name4-(2-aminoethyl)hexacosan-4-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)(CCC)CCN
InChIInChI=1S/C28H59NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(30,24-4-2)26-27-29/h30H,3-27,29H2,1-2H3
InChIKeyDZCAEHZUVWKIKL-UHFFFAOYSA-N
XLogP9.08
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.79
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)hexacosan-4-ol?
The IUPAC name of 4-(2-aminoethyl)hexacosan-4-ol (CID 87068470) is 4-(2-aminoethyl)hexacosan-4-ol.
What is the SMILES notation for 4-(2-aminoethyl)hexacosan-4-ol?
The canonical SMILES for 4-(2-aminoethyl)hexacosan-4-ol is CCCCCCCCCCCCCCCCCCCCCCC(O)(CCC)CCN.
What is the InChIKey of 4-(2-aminoethyl)hexacosan-4-ol?
The InChIKey is DZCAEHZUVWKIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(30,24-4-2)26-27-29/h30H,3-27,29H2,1-2H3.
What are the key properties of 4-(2-aminoethyl)hexacosan-4-ol?
4-(2-aminoethyl)hexacosan-4-ol has a molecular weight of 425.79 g/mol, XLogP of 9.08, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)hexacosan-4-ol is sourced from PubChem (CID 87068470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).