undecyl (E)-2-methylbut-2-enoate

C16H30O2 — CID 91701896

IUPACundecyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCCCCCCCCCC
InChIInChI=1S/C16H30O2/c1-4-6-7-8-9-10-11-12-13-14-18-16(17)15(3)5-2/h5H,4,6-14H2,1-3H3/b15-5+
InChIKeyXZQGJOXZQNBUQA-PJQLUOCWSA-N
MW254.41 g/mol
LogP5.03
Rot. Bonds11

About undecyl (E)-2-methylbut-2-enoate

undecyl (E)-2-methylbut-2-enoate (PubChem CID 91701896) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is undecyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Nameundecyl (E)-2-methylbut-2-enoate
PubChem CID91701896
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Nameundecyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCCCCCCCCCCC
InChIInChI=1S/C16H30O2/c1-4-6-7-8-9-10-11-12-13-14-18-16(17)15(3)5-2/h5H,4,6-14H2,1-3H3/b15-5+
InChIKeyXZQGJOXZQNBUQA-PJQLUOCWSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate
CID 173433253
octadecyl 2-hydroxybut-2-enoate
CID 141498457
heptyl 2-methylundec-2-enoate
CID 174231744
dodecyl 2-methylhenicos-2-enoate
CID 57172953
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
heptyl 2-methylhexadec-2-enoate
CID 174820936
octyl (Z)-3-ethoxy-2-methylprop-2-enoate
CID 59895705
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846
ditridecyl oxalate
CID 18377796
hexyl 3-dimethylsilyl-2-methylprop-2-enoate
CID 174714352
[(E)-non-5-enyl] (E)-2-methylbut-2-enoate
CID 102116658

Frequently Asked Questions

What is the IUPAC name of undecyl (E)-2-methylbut-2-enoate?
The IUPAC name of undecyl (E)-2-methylbut-2-enoate (CID 91701896) is undecyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for undecyl (E)-2-methylbut-2-enoate?
The canonical SMILES for undecyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCCCCCCCCCCC.
What is the InChIKey of undecyl (E)-2-methylbut-2-enoate?
The InChIKey is XZQGJOXZQNBUQA-PJQLUOCWSA-N. The full InChI is InChI=1S/C16H30O2/c1-4-6-7-8-9-10-11-12-13-14-18-16(17)15(3)5-2/h5H,4,6-14H2,1-3H3/b15-5+.
What are the key properties of undecyl (E)-2-methylbut-2-enoate?
undecyl (E)-2-methylbut-2-enoate has a molecular weight of 254.41 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 91701896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).