1-[hydroxy-[3-(10-methylundecoxy)propyl]amino]ethane-1,1-diol

C17H37NO4 — CID 54380634

IUPAC1-[hydroxy-[3-(10-methylundecoxy)propyl]amino]ethane-1,1-diol
SMILESCC(C)CCCCCCCCCOCCCN(O)C(C)(O)O
InChIInChI=1S/C17H37NO4/c1-16(2)12-9-7-5-4-6-8-10-14-22-15-11-13-18(21)17(3,19)20/h16,19-21H,4-15H2,1-3H3
InChIKeyUZQKMRGOFKJIFD-UHFFFAOYSA-N
MW319.49 g/mol
LogP3.52
Rot. Bonds15

About 1-[hydroxy-[3-(10-methylundecoxy)propyl]amino]ethane-1,1-diol

1-[hydroxy-[3-(10-methylundecoxy)propyl]amino]ethane-1,1-diol (PubChem CID 54380634) has the molecular formula C17H37NO4 and a molecular weight of 319.49 g/mol. Its IUPAC name is 1-[hydroxy-[3-(10-methylundecoxy)propyl]amino]ethane-1,1-diol.

Molecular Properties

Compound Name1-[hydroxy-[3-(10-methylundecoxy)propyl]amino]ethane-1,1-diol
PubChem CID54380634
Molecular FormulaC17H37NO4
Molecular Weight319.49 g/mol
Exact Mass319.27
IUPAC Name1-[hydroxy-[3-(10-methylundecoxy)propyl]amino]ethane-1,1-diol
SMILESCC(C)CCCCCCCCCOCCCN(O)C(C)(O)O
InChIInChI=1S/C17H37NO4/c1-16(2)12-9-7-5-4-6-8-10-14-22-15-11-13-18(21)17(3,19)20/h16,19-21H,4-15H2,1-3H3
InChIKeyUZQKMRGOFKJIFD-UHFFFAOYSA-N
XLogP3.52
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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5-methyl-1-[2-(4-methylpentoxy)ethoxy]hexane
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CID 18954537
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CID 58371735

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-[3-(10-methylundecoxy)propyl]amino]ethane-1,1-diol?
The IUPAC name of 1-[hydroxy-[3-(10-methylundecoxy)propyl]amino]ethane-1,1-diol (CID 54380634) is 1-[hydroxy-[3-(10-methylundecoxy)propyl]amino]ethane-1,1-diol.
What is the SMILES notation for 1-[hydroxy-[3-(10-methylundecoxy)propyl]amino]ethane-1,1-diol?
The canonical SMILES for 1-[hydroxy-[3-(10-methylundecoxy)propyl]amino]ethane-1,1-diol is CC(C)CCCCCCCCCOCCCN(O)C(C)(O)O.
What is the InChIKey of 1-[hydroxy-[3-(10-methylundecoxy)propyl]amino]ethane-1,1-diol?
The InChIKey is UZQKMRGOFKJIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37NO4/c1-16(2)12-9-7-5-4-6-8-10-14-22-15-11-13-18(21)17(3,19)20/h16,19-21H,4-15H2,1-3H3.
What are the key properties of 1-[hydroxy-[3-(10-methylundecoxy)propyl]amino]ethane-1,1-diol?
1-[hydroxy-[3-(10-methylundecoxy)propyl]amino]ethane-1,1-diol has a molecular weight of 319.49 g/mol, XLogP of 3.52, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-[3-(10-methylundecoxy)propyl]amino]ethane-1,1-diol is sourced from PubChem (CID 54380634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).