tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate

C24H42O6 — CID 174799146

IUPACtert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C.C=CC(=O)OC(C)(C)C.C=CC(=O)OCCCCCC
InChIInChI=1S/C9H16O2.C8H14O2.C7H12O2/c1-3-5-6-7-8-11-9(10)4-2;1-6(2)7(9)10-8(3,4)5;1-5-6(8)9-7(2,3)4/h4H,2-3,5-8H2,1H3;1H2,2-5H3;5H,1H2,2-4H3
InChIKeyPYXCKELSQOLJSE-UHFFFAOYSA-N
MW426.59 g/mol
LogP5.71
Rot. Bonds8

About tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate

tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate (PubChem CID 174799146) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate
PubChem CID174799146
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Nametert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C.C=CC(=O)OC(C)(C)C.C=CC(=O)OCCCCCC
InChIInChI=1S/C9H16O2.C8H14O2.C7H12O2/c1-3-5-6-7-8-11-9(10)4-2;1-6(2)7(9)10-8(3,4)5;1-5-6(8)9-7(2,3)4/h4H,2-3,5-8H2,1H3;1H2,2-5H3;5H,1H2,2-4H3
InChIKeyPYXCKELSQOLJSE-UHFFFAOYSA-N
XLogP5.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
tert-butyl prop-2-enoate;1-dodecylperoxydodecane
CID 158045908
2-hydroxyethyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 87841957
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
hexyl prop-2-enoate
CID 17259
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate?
The IUPAC name of tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate (CID 174799146) is tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate.
What is the SMILES notation for tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate?
The canonical SMILES for tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate is C=C(C)C(=O)OC(C)(C)C.C=CC(=O)OC(C)(C)C.C=CC(=O)OCCCCCC.
What is the InChIKey of tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate?
The InChIKey is PYXCKELSQOLJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C8H14O2.C7H12O2/c1-3-5-6-7-8-11-9(10)4-2;1-6(2)7(9)10-8(3,4)5;1-5-6(8)9-7(2,3)4/h4H,2-3,5-8H2,1H3;1H2,2-5H3;5H,1H2,2-4H3.
What are the key properties of tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate?
tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate has a molecular weight of 426.59 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;hexyl prop-2-enoate is sourced from PubChem (CID 174799146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).