methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate

C16H28O4 — CID 72952508

IUPACmethyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate
SMILESCCCCCCCCCC=C(C(=O)OC)C(O)C(C)=O
InChIInChI=1S/C16H28O4/c1-4-5-6-7-8-9-10-11-12-14(16(19)20-3)15(18)13(2)17/h12,15,18H,4-11H2,1-3H3
InChIKeySJTAGLUUEBGSBO-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.18
Rot. Bonds11

About methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate

methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate (PubChem CID 72952508) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate.

Molecular Properties

Compound Namemethyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate
PubChem CID72952508
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namemethyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate
SMILESCCCCCCCCCC=C(C(=O)OC)C(O)C(C)=O
InChIInChI=1S/C16H28O4/c1-4-5-6-7-8-9-10-11-12-14(16(19)20-3)15(18)13(2)17/h12,15,18H,4-11H2,1-3H3
InChIKeySJTAGLUUEBGSBO-UHFFFAOYSA-N
XLogP3.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 2-(1-hydroxy-2-oxopropyl)heptacos-2-enoate
CID 75068995
methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate
CID 162998693
methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate
CID 14352588
methyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate
CID 75108466
methyl 2-methyloct-2-enoate
CID 71403822
methyl (E)-2-ethyldec-2-enoate
CID 25232141
methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate
CID 74953806
methyl (Z)-2-(bromomethyl)dec-2-enoate
CID 102422936
methyl (E)-2-(bromomethyl)dec-2-enoate
CID 121008689
1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate
CID 15211626
methyl (E)-2-methylhept-2-enoate
CID 13122847
(E)-N-ethyl-2-methylnon-2-enamide
CID 87136870

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate?
The IUPAC name of methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate (CID 72952508) is methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate.
What is the SMILES notation for methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate?
The canonical SMILES for methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate is CCCCCCCCCC=C(C(=O)OC)C(O)C(C)=O.
What is the InChIKey of methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate?
The InChIKey is SJTAGLUUEBGSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-5-6-7-8-9-10-11-12-14(16(19)20-3)15(18)13(2)17/h12,15,18H,4-11H2,1-3H3.
What are the key properties of methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate?
methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate has a molecular weight of 284.40 g/mol, XLogP of 3.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate is sourced from PubChem (CID 72952508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).