5-[5-(3-aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol

C14H25NO2 — CID 130373249

IUPAC5-[5-(3-aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol
SMILESNCCCC1=CC(OCCCCCO)=CCC1
InChIInChI=1S/C14H25NO2/c15-9-5-7-13-6-4-8-14(12-13)17-11-3-1-2-10-16/h8,12,16H,1-7,9-11,15H2
InChIKeyJXBHBXJZBLNCQE-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.51
Rot. Bonds9

About 5-[5-(3-aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol

5-[5-(3-aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol (PubChem CID 130373249) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 5-[5-(3-aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol.

Molecular Properties

Compound Name5-[5-(3-aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol
PubChem CID130373249
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name5-[5-(3-aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol
SMILESNCCCC1=CC(OCCCCCO)=CCC1
InChIInChI=1S/C14H25NO2/c15-9-5-7-13-6-4-8-14(12-13)17-11-3-1-2-10-16/h8,12,16H,1-7,9-11,15H2
InChIKeyJXBHBXJZBLNCQE-UHFFFAOYSA-N
XLogP2.51
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5-(3-aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol?
The IUPAC name of 5-[5-(3-aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol (CID 130373249) is 5-[5-(3-aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol.
What is the SMILES notation for 5-[5-(3-aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol?
The canonical SMILES for 5-[5-(3-aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol is NCCCC1=CC(OCCCCCO)=CCC1.
What is the InChIKey of 5-[5-(3-aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol?
The InChIKey is JXBHBXJZBLNCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c15-9-5-7-13-6-4-8-14(12-13)17-11-3-1-2-10-16/h8,12,16H,1-7,9-11,15H2.
What are the key properties of 5-[5-(3-aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol?
5-[5-(3-aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol has a molecular weight of 239.36 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-aminopropyl)cyclohexa-1,5-dien-1-yl]oxypentan-1-ol is sourced from PubChem (CID 130373249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).