sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide

C14H39NaO4 — CID 169429700

IUPACsodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide
SMILESC.C.C.C.CCC(C)O.CCC(C)OC(C)=O.[Na+].[OH-]
InChIInChI=1S/C6H12O2.C4H10O.4CH4.Na.H2O/c1-4-5(2)8-6(3)7;1-3-4(2)5;;;;;;/h5H,4H2,1-3H3;4-5H,3H2,1-2H3;4*1H4;;1H2/q;;;;;;+1;/p-1
InChIKeyRXGAQZYXFCWYFG-UHFFFAOYSA-M
MW294.45 g/mol
LogP1.50
Rot. Bonds3

About sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide

sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide (PubChem CID 169429700) has the molecular formula C14H39NaO4 and a molecular weight of 294.45 g/mol. Its IUPAC name is sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide.

Molecular Properties

Compound Namesodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide
PubChem CID169429700
Molecular FormulaC14H39NaO4
Molecular Weight294.45 g/mol
Exact Mass294.27
IUPAC Namesodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide
SMILESC.C.C.C.CCC(C)O.CCC(C)OC(C)=O.[Na+].[OH-]
InChIInChI=1S/C6H12O2.C4H10O.4CH4.Na.H2O/c1-4-5(2)8-6(3)7;1-3-4(2)5;;;;;;/h5H,4H2,1-3H3;4-5H,3H2,1-2H3;4*1H4;;1H2/q;;;;;;+1;/p-1
InChIKeyRXGAQZYXFCWYFG-UHFFFAOYSA-M
XLogP1.50
TPSA76.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butan-2-ol;butan-2-yl acetate;(E)-but-2-ene
CID 167575507
butan-2-yl acetate;2-methylpropan-1-ol
CID 158287045
4-hydroxypentan-2-yl acetate;methane
CID 161366769
dipotassium;butan-2-ol;butan-2-yl acetate;2-methylbutanoate;methyl 2-methylbutanoate;hydroxide
CID 159082296
butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane
CID 159335875
butan-2-yl acetate;prop-2-enoic acid
CID 167635036
[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
butan-2-ol;2-prop-1-en-2-yloxybutane
CID 159582124
5-hydroxyheptan-2-yl acetate
CID 22892695
bis(butan-2-ol);ethyl acetate
CID 139558654
butan-2-ol;butan-2-yl acetate;4-ethyl-2,6-dimethyl-1,3-dioxane
CID 160815637
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312

Frequently Asked Questions

What is the IUPAC name of sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide?
The IUPAC name of sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide (CID 169429700) is sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide.
What is the SMILES notation for sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide?
The canonical SMILES for sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide is C.C.C.C.CCC(C)O.CCC(C)OC(C)=O.[Na+].[OH-].
What is the InChIKey of sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide?
The InChIKey is RXGAQZYXFCWYFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O2.C4H10O.4CH4.Na.H2O/c1-4-5(2)8-6(3)7;1-3-4(2)5;;;;;;/h5H,4H2,1-3H3;4-5H,3H2,1-2H3;4*1H4;;1H2/q;;;;;;+1;/p-1.
What are the key properties of sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide?
sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide has a molecular weight of 294.45 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide is sourced from PubChem (CID 169429700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).