dodecyl (E)-but-2-enoate

C16H30O2 — CID 5462914

IUPACdodecyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h4,14H,3,5-13,15H2,1-2H3/b14-4+
InChIKeyPJJDTHSONOWIIH-LNKIKWGQSA-N
MW254.41 g/mol
LogP5.03
Rot. Bonds12

About dodecyl (E)-but-2-enoate

dodecyl (E)-but-2-enoate (PubChem CID 5462914) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is dodecyl (E)-but-2-enoate.

Molecular Properties

Compound Namedodecyl (E)-but-2-enoate
PubChem CID5462914
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Namedodecyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h4,14H,3,5-13,15H2,1-2H3/b14-4+
InChIKeyPJJDTHSONOWIIH-LNKIKWGQSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
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

4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
heptyl (Z)-4-amino-4-oxobut-2-enoate
CID 139644348
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
3-trioctoxysilylpropyl but-2-enoate
CID 57136236
diundecyl (2E,4E)-hexa-2,4-dienedioate
CID 87457796

Frequently Asked Questions

What is the IUPAC name of dodecyl (E)-but-2-enoate?
The IUPAC name of dodecyl (E)-but-2-enoate (CID 5462914) is dodecyl (E)-but-2-enoate.
What is the SMILES notation for dodecyl (E)-but-2-enoate?
The canonical SMILES for dodecyl (E)-but-2-enoate is C/C=C/C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl (E)-but-2-enoate?
The InChIKey is PJJDTHSONOWIIH-LNKIKWGQSA-N. The full InChI is InChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h4,14H,3,5-13,15H2,1-2H3/b14-4+.
What are the key properties of dodecyl (E)-but-2-enoate?
dodecyl (E)-but-2-enoate has a molecular weight of 254.41 g/mol, XLogP of 5.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (E)-but-2-enoate is sourced from PubChem (CID 5462914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).