4-aminoheptane-1,3,3-triol

C7H17NO3 — CID 140684101

IUPAC4-aminoheptane-1,3,3-triol
SMILESCCCC(N)C(O)(O)CCO
InChIInChI=1S/C7H17NO3/c1-2-3-6(8)7(10,11)4-5-9/h6,9-11H,2-5,8H2,1H3
InChIKeyDARAURIXWIQKOP-UHFFFAOYSA-N
MW163.22 g/mol
LogP-0.82
Rot. Bonds5

About 4-aminoheptane-1,3,3-triol

4-aminoheptane-1,3,3-triol (PubChem CID 140684101) has the molecular formula C7H17NO3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-aminoheptane-1,3,3-triol.

Molecular Properties

Compound Name4-aminoheptane-1,3,3-triol
PubChem CID140684101
Molecular FormulaC7H17NO3
Molecular Weight163.22 g/mol
Exact Mass163.12
IUPAC Name4-aminoheptane-1,3,3-triol
SMILESCCCC(N)C(O)(O)CCO
InChIInChI=1S/C7H17NO3/c1-2-3-6(8)7(10,11)4-5-9/h6,9-11H,2-5,8H2,1H3
InChIKeyDARAURIXWIQKOP-UHFFFAOYSA-N
XLogP-0.82
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminoheptane-1,3,3-triol?
The IUPAC name of 4-aminoheptane-1,3,3-triol (CID 140684101) is 4-aminoheptane-1,3,3-triol.
What is the SMILES notation for 4-aminoheptane-1,3,3-triol?
The canonical SMILES for 4-aminoheptane-1,3,3-triol is CCCC(N)C(O)(O)CCO.
What is the InChIKey of 4-aminoheptane-1,3,3-triol?
The InChIKey is DARAURIXWIQKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3/c1-2-3-6(8)7(10,11)4-5-9/h6,9-11H,2-5,8H2,1H3.
What are the key properties of 4-aminoheptane-1,3,3-triol?
4-aminoheptane-1,3,3-triol has a molecular weight of 163.22 g/mol, XLogP of -0.82, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminoheptane-1,3,3-triol is sourced from PubChem (CID 140684101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).