tert-butyl prop-2-enoate;cyclopentatetracontane

C52H102O2 — CID 174869509

IUPACtert-butyl prop-2-enoate;cyclopentatetracontane
SMILESC1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1.C=CC(=O)OC(C)(C)C
InChIInChI=1S/C45H90.C7H12O2/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1;1-5-6(8)9-7(2,3)4/h1-45H2;5H,1H2,2-4H3
InChIKeyMFBLZLZNRVKOIH-UHFFFAOYSA-N
MW759.39 g/mol
LogP19.07
Rot. Bonds1

About tert-butyl prop-2-enoate;cyclopentatetracontane

tert-butyl prop-2-enoate;cyclopentatetracontane (PubChem CID 174869509) has the molecular formula C52H102O2 and a molecular weight of 759.39 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;cyclopentatetracontane.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;cyclopentatetracontane
PubChem CID174869509
Molecular FormulaC52H102O2
Molecular Weight759.39 g/mol
Exact Mass758.79
IUPAC Nametert-butyl prop-2-enoate;cyclopentatetracontane
SMILESC1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1.C=CC(=O)OC(C)(C)C
InChIInChI=1S/C45H90.C7H12O2/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1;1-5-6(8)9-7(2,3)4/h1-45H2;5H,1H2,2-4H3
InChIKeyMFBLZLZNRVKOIH-UHFFFAOYSA-N
XLogP19.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.39
LogP ≤ 519.07
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;cycloicosane
CID 174934602
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;cyclopentatetracontane?
The IUPAC name of tert-butyl prop-2-enoate;cyclopentatetracontane (CID 174869509) is tert-butyl prop-2-enoate;cyclopentatetracontane.
What is the SMILES notation for tert-butyl prop-2-enoate;cyclopentatetracontane?
The canonical SMILES for tert-butyl prop-2-enoate;cyclopentatetracontane is C1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1.C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl prop-2-enoate;cyclopentatetracontane?
The InChIKey is MFBLZLZNRVKOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H90.C7H12O2/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1;1-5-6(8)9-7(2,3)4/h1-45H2;5H,1H2,2-4H3.
What are the key properties of tert-butyl prop-2-enoate;cyclopentatetracontane?
tert-butyl prop-2-enoate;cyclopentatetracontane has a molecular weight of 759.39 g/mol, XLogP of 19.07, 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;cyclopentatetracontane is sourced from PubChem (CID 174869509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).