butan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate

C25H46O6 — CID 161226896

IUPACbutan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCCC.C/C=C/CO.C/C=C/OC(=O)/C(C)=C/C.CCCCO
InChIInChI=1S/C9H16O2.C8H12O2.C4H10O.C4H8O/c1-4-6-7-11-9(10)8(3)5-2;1-4-6-10-8(9)7(3)5-2;2*1-2-3-4-5/h5H,4,6-7H2,1-3H3;4-6H,1-3H3;5H,2-4H2,1H3;2-3,5H,4H2,1H3/b8-5+;6-4+,7-5+;;3-2+
InChIKeyUYFZWLVTYLJKAI-QJYXYBNVSA-N
MW442.64 g/mol
LogP5.66
Rot. Bonds9

About butan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate

butan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate (PubChem CID 161226896) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is butan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Namebutan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate
PubChem CID161226896
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Namebutan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCCC.C/C=C/CO.C/C=C/OC(=O)/C(C)=C/C.CCCCO
InChIInChI=1S/C9H16O2.C8H12O2.C4H10O.C4H8O/c1-4-6-7-11-9(10)8(3)5-2;1-4-6-10-8(9)7(3)5-2;2*1-2-3-4-5/h5H,4,6-7H2,1-3H3;4-6H,1-3H3;5H,2-4H2,1H3;2-3,5H,4H2,1H3/b8-5+;6-4+,7-5+;;3-2+
InChIKeyUYFZWLVTYLJKAI-QJYXYBNVSA-N
XLogP5.66
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

undecyl (E)-2-methylbut-2-enoate
CID 91701896
azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride
CID 173093194
hex-1-enyl (Z)-2-methylbut-2-enoate
CID 88637714
[(E)-non-5-enyl] (E)-2-methylbut-2-enoate
CID 102116658
butyl 3-hydroxy-2-methylprop-2-enoate
CID 141127491
2-(3-hydroxypropoxy)ethyl 2-methylbut-2-enoate
CID 91611990
prop-1-enyl 2-ethylidenehexanoate
CID 141345152
3-hydroxypropyl 2-methylhex-2-enoate
CID 139671823
2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate
CID 173433253
butyl (E)-2-methyl-3-trimethylsilylprop-2-enoate
CID 142685966
[(E)-oct-5-enyl] (E)-2-methylbut-2-enoate
CID 102116652
butane-1,4-diol;butyl acetate
CID 87703873

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate?
The IUPAC name of butan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate (CID 161226896) is butan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for butan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for butan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCCCC.C/C=C/CO.C/C=C/OC(=O)/C(C)=C/C.CCCCO.
What is the InChIKey of butan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate?
The InChIKey is UYFZWLVTYLJKAI-QJYXYBNVSA-N. The full InChI is InChI=1S/C9H16O2.C8H12O2.C4H10O.C4H8O/c1-4-6-7-11-9(10)8(3)5-2;1-4-6-10-8(9)7(3)5-2;2*1-2-3-4-5/h5H,4,6-7H2,1-3H3;4-6H,1-3H3;5H,2-4H2,1H3;2-3,5H,4H2,1H3/b8-5+;6-4+,7-5+;;3-2+.
What are the key properties of butan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate?
butan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate has a molecular weight of 442.64 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;(E)-but-2-en-1-ol;butyl (E)-2-methylbut-2-enoate;[(E)-prop-1-enyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 161226896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).