buta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene)

C14H27NO — CID 143201186

IUPACbuta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene)
SMILESC=CC.C=CC.C=CC=C.CC.COC#N
InChIInChI=1S/C4H6.2C3H6.C2H3NO.C2H6/c1-3-4-2;2*1-3-2;1-4-2-3;1-2/h3-4H,1-2H2;2*3H,1H2,2H3;1H3;1-2H3
InChIKeyZRNOIPITQXDYMI-UHFFFAOYSA-N
MW225.38 g/mol
LogP4.88
Rot. Bonds1

About buta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene)

buta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene) (PubChem CID 143201186) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is buta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene).

Molecular Properties

Compound Namebuta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene)
PubChem CID143201186
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Namebuta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene)
SMILESC=CC.C=CC.C=CC=C.CC.COC#N
InChIInChI=1S/C4H6.2C3H6.C2H3NO.C2H6/c1-3-4-2;2*1-3-2;1-4-2-3;1-2/h3-4H,1-2H2;2*3H,1H2,2H3;1H3;1-2H3
InChIKeyZRNOIPITQXDYMI-UHFFFAOYSA-N
XLogP4.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-diene;ethane;methane;prop-1-ene
CID 142056054
benzene;1,3-dimethylurea;ethane;methyl cyanate;bis(prop-1-ene)
CID 142084216
ethane;tetrakis(prop-1-ene)
CID 90918926
ethane;bis(prop-1-ene)
CID 91426438
bis(prop-1-ene);hydrate
CID 21257591
methane;oxalonitrile;prop-1-ene
CID 174445104
ethane;methane;bis(prop-1-ene)
CID 159459488
prop-1-ene
CID 162178440
buta-1,3-diene;penta-1,3-diene;prop-2-enenitrile
CID 159248921
(Z)-but-2-ene;ethane;bis(prop-1-ene)
CID 144848347
λ2-plumbane;prop-1-ene
CID 173103273
azane;tris(prop-1-ene)
CID 162019717

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene)?
The IUPAC name of buta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene) (CID 143201186) is buta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene).
What is the SMILES notation for buta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene)?
The canonical SMILES for buta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene) is C=CC.C=CC.C=CC=C.CC.COC#N.
What is the InChIKey of buta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene)?
The InChIKey is ZRNOIPITQXDYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.2C3H6.C2H3NO.C2H6/c1-3-4-2;2*1-3-2;1-4-2-3;1-2/h3-4H,1-2H2;2*3H,1H2,2H3;1H3;1-2H3.
What are the key properties of buta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene)?
buta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene) has a molecular weight of 225.38 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene) is sourced from PubChem (CID 143201186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).