azane;ethanol;hexane;3-methylbutan-1-ol;hydrate

C13H37NO3 — CID 174918967

IUPACazane;ethanol;hexane;3-methylbutan-1-ol;hydrate
SMILESCC(C)CCO.CCCCCC.CCO.N.O
InChIInChI=1S/C6H14.C5H12O.C2H6O.H3N.H2O/c1-3-5-6-4-2;1-5(2)3-4-6;1-2-3;;/h3-6H2,1-2H3;5-6H,3-4H2,1-2H3;3H,2H2,1H3;1H3;1H2
InChIKeyZOVXXRVNUSBSBC-UHFFFAOYSA-N
MW255.44 g/mol
LogP2.95
Rot. Bonds5

About azane;ethanol;hexane;3-methylbutan-1-ol;hydrate

azane;ethanol;hexane;3-methylbutan-1-ol;hydrate (PubChem CID 174918967) has the molecular formula C13H37NO3 and a molecular weight of 255.44 g/mol. Its IUPAC name is azane;ethanol;hexane;3-methylbutan-1-ol;hydrate.

Molecular Properties

Compound Nameazane;ethanol;hexane;3-methylbutan-1-ol;hydrate
PubChem CID174918967
Molecular FormulaC13H37NO3
Molecular Weight255.44 g/mol
Exact Mass255.28
IUPAC Nameazane;ethanol;hexane;3-methylbutan-1-ol;hydrate
SMILESCC(C)CCO.CCCCCC.CCO.N.O
InChIInChI=1S/C6H14.C5H12O.C2H6O.H3N.H2O/c1-3-5-6-4-2;1-5(2)3-4-6;1-2-3;;/h3-6H2,1-2H3;5-6H,3-4H2,1-2H3;3H,2H2,1H3;1H3;1H2
InChIKeyZOVXXRVNUSBSBC-UHFFFAOYSA-N
XLogP2.95
TPSA106.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.44
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 174966055
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CID 174734037
sodium;hydride;3-methylbutan-1-ol
CID 173128134
lithium;hydride;2-methylheptane
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2-methyltricosane;hydrate
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azane;2-methyloctadecane
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CID 19979471
hexane;2-methylpentane
CID 19835603
2-methylhexane;dihydrate
CID 155319003
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Frequently Asked Questions

What is the IUPAC name of azane;ethanol;hexane;3-methylbutan-1-ol;hydrate?
The IUPAC name of azane;ethanol;hexane;3-methylbutan-1-ol;hydrate (CID 174918967) is azane;ethanol;hexane;3-methylbutan-1-ol;hydrate.
What is the SMILES notation for azane;ethanol;hexane;3-methylbutan-1-ol;hydrate?
The canonical SMILES for azane;ethanol;hexane;3-methylbutan-1-ol;hydrate is CC(C)CCO.CCCCCC.CCO.N.O.
What is the InChIKey of azane;ethanol;hexane;3-methylbutan-1-ol;hydrate?
The InChIKey is ZOVXXRVNUSBSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C5H12O.C2H6O.H3N.H2O/c1-3-5-6-4-2;1-5(2)3-4-6;1-2-3;;/h3-6H2,1-2H3;5-6H,3-4H2,1-2H3;3H,2H2,1H3;1H3;1H2.
What are the key properties of azane;ethanol;hexane;3-methylbutan-1-ol;hydrate?
azane;ethanol;hexane;3-methylbutan-1-ol;hydrate has a molecular weight of 255.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethanol;hexane;3-methylbutan-1-ol;hydrate is sourced from PubChem (CID 174918967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).