but-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate

C22H40O6 — CID 158098251

IUPACbut-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate
SMILESC=CCC.C=CCCC(=O)OCC.C=CCOC(=O)OCC.C=CCOCC
InChIInChI=1S/C7H12O2.C6H10O3.C5H10O.C4H8/c1-3-5-6-7(8)9-4-2;1-3-5-9-6(7)8-4-2;1-3-5-6-4-2;1-3-4-2/h3H,1,4-6H2,2H3;3H,1,4-5H2,2H3;3H,1,4-5H2,2H3;3H,1,4H2,2H3
InChIKeyFOXVODXEWPVYLW-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.65
Rot. Bonds11

About but-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate

but-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate (PubChem CID 158098251) has the molecular formula C22H40O6 and a molecular weight of 400.56 g/mol. Its IUPAC name is but-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate.

Molecular Properties

Compound Namebut-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate
PubChem CID158098251
Molecular FormulaC22H40O6
Molecular Weight400.56 g/mol
Exact Mass400.28
IUPAC Namebut-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate
SMILESC=CCC.C=CCCC(=O)OCC.C=CCOC(=O)OCC.C=CCOCC
InChIInChI=1S/C7H12O2.C6H10O3.C5H10O.C4H8/c1-3-5-6-7(8)9-4-2;1-3-5-9-6(7)8-4-2;1-3-5-6-4-2;1-3-4-2/h3H,1,4-6H2,2H3;3H,1,4-5H2,2H3;3H,1,4-5H2,2H3;3H,1,4H2,2H3
InChIKeyFOXVODXEWPVYLW-UHFFFAOYSA-N
XLogP5.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl pent-4-enoate;dihydrochloride
CID 175912482
ethyl 3-but-3-enoxypropanoate
CID 43174166
ethyl hept-6-enoate
CID 560341
ethyl 3-pent-4-enoxypropanoate
CID 79113239
1-O-ethyl 5-O-pent-4-enyl pentanedioate
CID 91718034
ethyl 4-but-3-enoxy-3-oxobutanoate
CID 63890082
pent-4-enyl pent-4-enoate
CID 86018729
bis(prop-2-enyl) carbonate;ethene
CID 87465968
ethyl hex-5-enyl carbonate
CID 45140691
ethyl 4-oxo-4-prop-2-enylperoxybutanoate
CID 159924805
ethyl (prop-2-enoxycarbonylamino) carbonate
CID 101097920
prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate
CID 91333879

Frequently Asked Questions

What is the IUPAC name of but-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate?
The IUPAC name of but-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate (CID 158098251) is but-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate.
What is the SMILES notation for but-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate?
The canonical SMILES for but-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate is C=CCC.C=CCCC(=O)OCC.C=CCOC(=O)OCC.C=CCOCC.
What is the InChIKey of but-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate?
The InChIKey is FOXVODXEWPVYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H10O3.C5H10O.C4H8/c1-3-5-6-7(8)9-4-2;1-3-5-9-6(7)8-4-2;1-3-5-6-4-2;1-3-4-2/h3H,1,4-6H2,2H3;3H,1,4-5H2,2H3;3H,1,4-5H2,2H3;3H,1,4H2,2H3.
What are the key properties of but-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate?
but-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate has a molecular weight of 400.56 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate is sourced from PubChem (CID 158098251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).