1-amino-6-(1-ethylcyclopentyl)oxyhexan-3-ol

C13H27NO2 — CID 90005018

IUPAC1-amino-6-(1-ethylcyclopentyl)oxyhexan-3-ol
SMILESCCC1(OCCCC(O)CCN)CCCC1
InChIInChI=1S/C13H27NO2/c1-2-13(8-3-4-9-13)16-11-5-6-12(15)7-10-14/h12,15H,2-11,14H2,1H3
InChIKeyQQKJLHHAHDPKEW-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.22
Rot. Bonds8

About 1-amino-6-(1-ethylcyclopentyl)oxyhexan-3-ol

1-amino-6-(1-ethylcyclopentyl)oxyhexan-3-ol (PubChem CID 90005018) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 1-amino-6-(1-ethylcyclopentyl)oxyhexan-3-ol.

Molecular Properties

Compound Name1-amino-6-(1-ethylcyclopentyl)oxyhexan-3-ol
PubChem CID90005018
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name1-amino-6-(1-ethylcyclopentyl)oxyhexan-3-ol
SMILESCCC1(OCCCC(O)CCN)CCCC1
InChIInChI=1S/C13H27NO2/c1-2-13(8-3-4-9-13)16-11-5-6-12(15)7-10-14/h12,15H,2-11,14H2,1H3
InChIKeyQQKJLHHAHDPKEW-UHFFFAOYSA-N
XLogP2.22
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.22
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 1-amino-6-(1-ethylcyclopentyl)oxyhexan-3-ol?
The IUPAC name of 1-amino-6-(1-ethylcyclopentyl)oxyhexan-3-ol (CID 90005018) is 1-amino-6-(1-ethylcyclopentyl)oxyhexan-3-ol.
What is the SMILES notation for 1-amino-6-(1-ethylcyclopentyl)oxyhexan-3-ol?
The canonical SMILES for 1-amino-6-(1-ethylcyclopentyl)oxyhexan-3-ol is CCC1(OCCCC(O)CCN)CCCC1.
What is the InChIKey of 1-amino-6-(1-ethylcyclopentyl)oxyhexan-3-ol?
The InChIKey is QQKJLHHAHDPKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-2-13(8-3-4-9-13)16-11-5-6-12(15)7-10-14/h12,15H,2-11,14H2,1H3.
What are the key properties of 1-amino-6-(1-ethylcyclopentyl)oxyhexan-3-ol?
1-amino-6-(1-ethylcyclopentyl)oxyhexan-3-ol has a molecular weight of 229.36 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-(1-ethylcyclopentyl)oxyhexan-3-ol is sourced from PubChem (CID 90005018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).