5-amino-5-(4-hydroxybutyl)nonane-1,9-diol

C13H29NO3 — CID 54012948

IUPAC5-amino-5-(4-hydroxybutyl)nonane-1,9-diol
SMILESNC(CCCCO)(CCCCO)CCCCO
InChIInChI=1S/C13H29NO3/c14-13(7-1-4-10-15,8-2-5-11-16)9-3-6-12-17/h15-17H,1-12,14H2
InChIKeyKTQRHXQHHISBFE-UHFFFAOYSA-N
MW247.38 g/mol
LogP1.17
Rot. Bonds12

About 5-amino-5-(4-hydroxybutyl)nonane-1,9-diol

5-amino-5-(4-hydroxybutyl)nonane-1,9-diol (PubChem CID 54012948) has the molecular formula C13H29NO3 and a molecular weight of 247.38 g/mol. Its IUPAC name is 5-amino-5-(4-hydroxybutyl)nonane-1,9-diol.

Molecular Properties

Compound Name5-amino-5-(4-hydroxybutyl)nonane-1,9-diol
PubChem CID54012948
Molecular FormulaC13H29NO3
Molecular Weight247.38 g/mol
Exact Mass247.21
IUPAC Name5-amino-5-(4-hydroxybutyl)nonane-1,9-diol
SMILESNC(CCCCO)(CCCCO)CCCCO
InChIInChI=1S/C13H29NO3/c14-13(7-1-4-10-15,8-2-5-11-16)9-3-6-12-17/h15-17H,1-12,14H2
InChIKeyKTQRHXQHHISBFE-UHFFFAOYSA-N
XLogP1.17
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 5-amino-5-(4-hydroxybutyl)nonane-1,9-diol?
The IUPAC name of 5-amino-5-(4-hydroxybutyl)nonane-1,9-diol (CID 54012948) is 5-amino-5-(4-hydroxybutyl)nonane-1,9-diol.
What is the SMILES notation for 5-amino-5-(4-hydroxybutyl)nonane-1,9-diol?
The canonical SMILES for 5-amino-5-(4-hydroxybutyl)nonane-1,9-diol is NC(CCCCO)(CCCCO)CCCCO.
What is the InChIKey of 5-amino-5-(4-hydroxybutyl)nonane-1,9-diol?
The InChIKey is KTQRHXQHHISBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3/c14-13(7-1-4-10-15,8-2-5-11-16)9-3-6-12-17/h15-17H,1-12,14H2.
What are the key properties of 5-amino-5-(4-hydroxybutyl)nonane-1,9-diol?
5-amino-5-(4-hydroxybutyl)nonane-1,9-diol has a molecular weight of 247.38 g/mol, XLogP of 1.17, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(4-hydroxybutyl)nonane-1,9-diol is sourced from PubChem (CID 54012948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).