but-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate

C10H27NO8 — CID 173448789

IUPACbut-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate
SMILESCCC#CO.CCCCCCO.O.O.O.O=[N+]([O-])O
InChIInChI=1S/C6H14O.C4H6O.HNO3.3H2O/c1-2-3-4-5-6-7;1-2-3-4-5;2-1(3)4;;;/h7H,2-6H2,1H3;5H,2H2,1H3;(H,2,3,4);3*1H2
InChIKeyJAFKFRUWOAAXKC-UHFFFAOYSA-N
MW289.32 g/mol
LogP-0.53
Rot. Bonds4

About but-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate

but-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate (PubChem CID 173448789) has the molecular formula C10H27NO8 and a molecular weight of 289.32 g/mol. Its IUPAC name is but-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate.

Molecular Properties

Compound Namebut-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate
PubChem CID173448789
Molecular FormulaC10H27NO8
Molecular Weight289.32 g/mol
Exact Mass289.17
IUPAC Namebut-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate
SMILESCCC#CO.CCCCCCO.O.O.O.O=[N+]([O-])O
InChIInChI=1S/C6H14O.C4H6O.HNO3.3H2O/c1-2-3-4-5-6-7;1-2-3-4-5;2-1(3)4;;;/h7H,2-6H2,1H3;5H,2H2,1H3;(H,2,3,4);3*1H2
InChIKeyJAFKFRUWOAAXKC-UHFFFAOYSA-N
XLogP-0.53
TPSA198.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis(hexan-1-ol);zirconium;dihydrate
CID 175523338
azane;decan-1-ol;hydrate
CID 174925863
hexan-1-ol;hydrate;hydrochloride
CID 86720799
octan-1-ol;titanium;trihydrate
CID 87862444
octan-1-ol;pentane-1,5-diol
CID 174867151
hexadecane;hexadecan-1-ol
CID 22418546
decane;decan-1-ol
CID 22418527
dohexacontan-1-ol
CID 22501426
dodecan-1-ol;tetradecan-1-ol
CID 21281432
decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
CID 159582596
nonadecakis(heptane);nonan-1-ol
CID 173279398
heptan-1-ol;nonan-1-ol
CID 160785033

Frequently Asked Questions

What is the IUPAC name of but-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate?
The IUPAC name of but-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate (CID 173448789) is but-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate.
What is the SMILES notation for but-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate?
The canonical SMILES for but-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate is CCC#CO.CCCCCCO.O.O.O.O=[N+]([O-])O.
What is the InChIKey of but-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate?
The InChIKey is JAFKFRUWOAAXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C4H6O.HNO3.3H2O/c1-2-3-4-5-6-7;1-2-3-4-5;2-1(3)4;;;/h7H,2-6H2,1H3;5H,2H2,1H3;(H,2,3,4);3*1H2.
What are the key properties of but-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate?
but-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate has a molecular weight of 289.32 g/mol, XLogP of -0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate is sourced from PubChem (CID 173448789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).