tert-butyl prop-2-enoate;octadecyl prop-2-enoate

C28H52O4 — CID 175813699

IUPACtert-butyl prop-2-enoate;octadecyl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C.C=CC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H40O2.C7H12O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-5-6(8)9-7(2,3)4/h4H,2-3,5-20H2,1H3;5H,1H2,2-4H3
InChIKeyVQDGQLCKHNOPHA-UHFFFAOYSA-N
MW452.72 g/mol
LogP8.49
Rot. Bonds19

About tert-butyl prop-2-enoate;octadecyl prop-2-enoate

tert-butyl prop-2-enoate;octadecyl prop-2-enoate (PubChem CID 175813699) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;octadecyl prop-2-enoate.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;octadecyl prop-2-enoate
PubChem CID175813699
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Nametert-butyl prop-2-enoate;octadecyl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C.C=CC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H40O2.C7H12O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-5-6(8)9-7(2,3)4/h4H,2-3,5-20H2,1H3;5H,1H2,2-4H3
InChIKeyVQDGQLCKHNOPHA-UHFFFAOYSA-N
XLogP8.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.49
H-Bond Donors ≤ 50
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

tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate
CID 174799146
tert-butyl prop-2-enoate;1-dodecylperoxydodecane
CID 158045908
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
azane;octyl prop-2-enoate
CID 175482602
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168

Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;octadecyl prop-2-enoate?
The IUPAC name of tert-butyl prop-2-enoate;octadecyl prop-2-enoate (CID 175813699) is tert-butyl prop-2-enoate;octadecyl prop-2-enoate.
What is the SMILES notation for tert-butyl prop-2-enoate;octadecyl prop-2-enoate?
The canonical SMILES for tert-butyl prop-2-enoate;octadecyl prop-2-enoate is C=CC(=O)OC(C)(C)C.C=CC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of tert-butyl prop-2-enoate;octadecyl prop-2-enoate?
The InChIKey is VQDGQLCKHNOPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2.C7H12O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2;1-5-6(8)9-7(2,3)4/h4H,2-3,5-20H2,1H3;5H,1H2,2-4H3.
What are the key properties of tert-butyl prop-2-enoate;octadecyl prop-2-enoate?
tert-butyl prop-2-enoate;octadecyl prop-2-enoate has a molecular weight of 452.72 g/mol, XLogP of 8.49, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;octadecyl prop-2-enoate is sourced from PubChem (CID 175813699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).