tert-butyl prop-2-enoate;cycloicosane

C27H52O2 — CID 174934602

IUPACtert-butyl prop-2-enoate;cycloicosane
SMILESC1CCCCCCCCCCCCCCCCCCC1.C=CC(=O)OC(C)(C)C
InChIInChI=1S/C20H40.C7H12O2/c1-2-4-6-8-10-12-14-16-18-20-19-17-15-13-11-9-7-5-3-1;1-5-6(8)9-7(2,3)4/h1-20H2;5H,1H2,2-4H3
InChIKeyWIUSONXJBBDQHQ-UHFFFAOYSA-N
MW408.71 g/mol
LogP9.32
Rot. Bonds1

About tert-butyl prop-2-enoate;cycloicosane

tert-butyl prop-2-enoate;cycloicosane (PubChem CID 174934602) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;cycloicosane.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;cycloicosane
PubChem CID174934602
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Nametert-butyl prop-2-enoate;cycloicosane
SMILESC1CCCCCCCCCCCCCCCCCCC1.C=CC(=O)OC(C)(C)C
InChIInChI=1S/C20H40.C7H12O2/c1-2-4-6-8-10-12-14-16-18-20-19-17-15-13-11-9-7-5-3-1;1-5-6(8)9-7(2,3)4/h1-20H2;5H,1H2,2-4H3
InChIKeyWIUSONXJBBDQHQ-UHFFFAOYSA-N
XLogP9.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
tert-butyl prop-2-enoate
CID 158231977
tert-butyl prop-2-enoate;methanol
CID 174833528
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
tert-butyl prop-2-enoate;cyclohexanol
CID 135319447
tert-butyl prop-2-enoate;1,4-dioxane
CID 174977908
tert-butyl prop-2-enoate;carbamic acid
CID 162149452
tert-butyl prop-2-enoate;methyl prop-2-enoate
CID 174394001
tert-butyl prop-2-enoate;palladium;sulfuric acid
CID 174893480
tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane
CID 174833427

Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;cycloicosane?
The IUPAC name of tert-butyl prop-2-enoate;cycloicosane (CID 174934602) is tert-butyl prop-2-enoate;cycloicosane.
What is the SMILES notation for tert-butyl prop-2-enoate;cycloicosane?
The canonical SMILES for tert-butyl prop-2-enoate;cycloicosane is C1CCCCCCCCCCCCCCCCCCC1.C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl prop-2-enoate;cycloicosane?
The InChIKey is WIUSONXJBBDQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40.C7H12O2/c1-2-4-6-8-10-12-14-16-18-20-19-17-15-13-11-9-7-5-3-1;1-5-6(8)9-7(2,3)4/h1-20H2;5H,1H2,2-4H3.
What are the key properties of tert-butyl prop-2-enoate;cycloicosane?
tert-butyl prop-2-enoate;cycloicosane has a molecular weight of 408.71 g/mol, XLogP of 9.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;cycloicosane is sourced from PubChem (CID 174934602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).