butan-2-ol;butan-2-yl acetate;(E)-but-2-ene

C14H30O3 — CID 167575507

IUPACbutan-2-ol;butan-2-yl acetate;(E)-but-2-ene
SMILESC/C=C/C.CCC(C)O.CCC(C)OC(C)=O
InChIInChI=1S/C6H12O2.C4H10O.C4H8/c1-4-5(2)8-6(3)7;1-3-4(2)5;1-3-4-2/h5H,4H2,1-3H3;4-5H,3H2,1-2H3;3-4H,1-2H3/b;;4-3+
InChIKeyGLWXYPMWBWFWNN-VJJINTEWSA-N
MW246.39 g/mol
LogP3.71
Rot. Bonds3

About butan-2-ol;butan-2-yl acetate;(E)-but-2-ene

butan-2-ol;butan-2-yl acetate;(E)-but-2-ene (PubChem CID 167575507) has the molecular formula C14H30O3 and a molecular weight of 246.39 g/mol. Its IUPAC name is butan-2-ol;butan-2-yl acetate;(E)-but-2-ene.

Molecular Properties

Compound Namebutan-2-ol;butan-2-yl acetate;(E)-but-2-ene
PubChem CID167575507
Molecular FormulaC14H30O3
Molecular Weight246.39 g/mol
Exact Mass246.22
IUPAC Namebutan-2-ol;butan-2-yl acetate;(E)-but-2-ene
SMILESC/C=C/C.CCC(C)O.CCC(C)OC(C)=O
InChIInChI=1S/C6H12O2.C4H10O.C4H8/c1-4-5(2)8-6(3)7;1-3-4(2)5;1-3-4-2/h5H,4H2,1-3H3;4-5H,3H2,1-2H3;3-4H,1-2H3/b;;4-3+
InChIKeyGLWXYPMWBWFWNN-VJJINTEWSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide
CID 169429700
butan-2-yl acetate;2-methylpropan-1-ol
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butan-2-yl acetate;prop-2-enoic acid
CID 167635036
butan-2-ol;but-2-ene
CID 157060914
[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
dipotassium;butan-2-ol;butan-2-yl acetate;2-methylbutanoate;methyl 2-methylbutanoate;hydroxide
CID 159082296
butan-2-ol;2-prop-1-en-2-yloxybutane
CID 159582124
4-hydroxypentan-2-yl acetate;methane
CID 161366769
5-hydroxyheptan-2-yl acetate
CID 22892695
butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane
CID 159335875
bis(butan-2-ol);ethyl acetate
CID 139558654
2-but-2-en-2-yloxybutane
CID 54492212

Frequently Asked Questions

What is the IUPAC name of butan-2-ol;butan-2-yl acetate;(E)-but-2-ene?
The IUPAC name of butan-2-ol;butan-2-yl acetate;(E)-but-2-ene (CID 167575507) is butan-2-ol;butan-2-yl acetate;(E)-but-2-ene.
What is the SMILES notation for butan-2-ol;butan-2-yl acetate;(E)-but-2-ene?
The canonical SMILES for butan-2-ol;butan-2-yl acetate;(E)-but-2-ene is C/C=C/C.CCC(C)O.CCC(C)OC(C)=O.
What is the InChIKey of butan-2-ol;butan-2-yl acetate;(E)-but-2-ene?
The InChIKey is GLWXYPMWBWFWNN-VJJINTEWSA-N. The full InChI is InChI=1S/C6H12O2.C4H10O.C4H8/c1-4-5(2)8-6(3)7;1-3-4(2)5;1-3-4-2/h5H,4H2,1-3H3;4-5H,3H2,1-2H3;3-4H,1-2H3/b;;4-3+.
What are the key properties of butan-2-ol;butan-2-yl acetate;(E)-but-2-ene?
butan-2-ol;butan-2-yl acetate;(E)-but-2-ene has a molecular weight of 246.39 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ol;butan-2-yl acetate;(E)-but-2-ene is sourced from PubChem (CID 167575507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).