1-aminoheptane-1,2,7-triol

C7H17NO3 — CID 87845993

IUPAC1-aminoheptane-1,2,7-triol
SMILESNC(O)C(O)CCCCCO
InChIInChI=1S/C7H17NO3/c8-7(11)6(10)4-2-1-3-5-9/h6-7,9-11H,1-5,8H2
InChIKeyQDQRGJDFRIOVIS-UHFFFAOYSA-N
MW163.22 g/mol
LogP-0.82
Rot. Bonds6

About 1-aminoheptane-1,2,7-triol

1-aminoheptane-1,2,7-triol (PubChem CID 87845993) has the molecular formula C7H17NO3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-aminoheptane-1,2,7-triol.

Molecular Properties

Compound Name1-aminoheptane-1,2,7-triol
PubChem CID87845993
Molecular FormulaC7H17NO3
Molecular Weight163.22 g/mol
Exact Mass163.12
IUPAC Name1-aminoheptane-1,2,7-triol
SMILESNC(O)C(O)CCCCCO
InChIInChI=1S/C7H17NO3/c8-7(11)6(10)4-2-1-3-5-9/h6-7,9-11H,1-5,8H2
InChIKeyQDQRGJDFRIOVIS-UHFFFAOYSA-N
XLogP-0.82
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 57164237
1-aminooctadecane-1,2-diol
CID 54498715
nonane-1,2,3,9-tetrol
CID 87488161
4-aminononane-1,9-diol
CID 54004768
8,8-diaminooctan-1-ol
CID 150598575
9-methyldecane-1,8-diol
CID 107094660
7-methyloctane-1,6-diol
CID 54253773
heptacosane-1,10,27-triol
CID 56980866
hexacosane-1,8,19,26-tetrol
CID 167004997
hexadecane-1,8,16-triol
CID 11403100
dodecane-1,6,7,11-tetrol
CID 88790738
tridecane-1,4,13-triol
CID 90439734

Frequently Asked Questions

What is the IUPAC name of 1-aminoheptane-1,2,7-triol?
The IUPAC name of 1-aminoheptane-1,2,7-triol (CID 87845993) is 1-aminoheptane-1,2,7-triol.
What is the SMILES notation for 1-aminoheptane-1,2,7-triol?
The canonical SMILES for 1-aminoheptane-1,2,7-triol is NC(O)C(O)CCCCCO.
What is the InChIKey of 1-aminoheptane-1,2,7-triol?
The InChIKey is QDQRGJDFRIOVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3/c8-7(11)6(10)4-2-1-3-5-9/h6-7,9-11H,1-5,8H2.
What are the key properties of 1-aminoheptane-1,2,7-triol?
1-aminoheptane-1,2,7-triol has a molecular weight of 163.22 g/mol, XLogP of -0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoheptane-1,2,7-triol is sourced from PubChem (CID 87845993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).