3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol

C26H53NO2 — CID 22136877

IUPAC3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(N)(CCO)CCO
InChIInChI=1S/C26H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(27,22-24-28)23-25-29/h9-10,28-29H,2-8,11-25,27H2,1H3/b10-9+
InChIKeyNCACRMKNVNMAJI-MDZDMXLPSA-N
MW411.72 g/mol
LogP7.05
Rot. Bonds23

About 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol

3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol (PubChem CID 22136877) has the molecular formula C26H53NO2 and a molecular weight of 411.72 g/mol. Its IUPAC name is 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol.

Molecular Properties

Compound Name3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol
PubChem CID22136877
Molecular FormulaC26H53NO2
Molecular Weight411.72 g/mol
Exact Mass411.41
IUPAC Name3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(N)(CCO)CCO
InChIInChI=1S/C26H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(27,22-24-28)23-25-29/h9-10,28-29H,2-8,11-25,27H2,1H3/b10-9+
InChIKeyNCACRMKNVNMAJI-MDZDMXLPSA-N
XLogP7.05
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol?
The IUPAC name of 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol (CID 22136877) is 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol.
What is the SMILES notation for 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol?
The canonical SMILES for 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol is CCCCCCCC/C=C/CCCCCCCCCCCC(N)(CCO)CCO.
What is the InChIKey of 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol?
The InChIKey is NCACRMKNVNMAJI-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(27,22-24-28)23-25-29/h9-10,28-29H,2-8,11-25,27H2,1H3/b10-9+.
What are the key properties of 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol?
3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol has a molecular weight of 411.72 g/mol, XLogP of 7.05, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol is sourced from PubChem (CID 22136877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).