tert-butyl (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate

C15H24O4 — CID 52916278

IUPACtert-butyl (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1C[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C15H24O4/c1-14(2,3)19-13(16)7-6-10-8-11-12(9-10)18-15(4,5)17-11/h6-7,10-12H,8-9H2,1-5H3/b7-6+/t10?,11-,12+
InChIKeyFDODASNAOWKXBU-GHPLZLECSA-N
MW268.35 g/mol
LogP2.81
Rot. Bonds2

About tert-butyl (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate

tert-butyl (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate (PubChem CID 52916278) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is tert-butyl (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate
PubChem CID52916278
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Nametert-butyl (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1C[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C15H24O4/c1-14(2,3)19-13(16)7-6-10-8-11-12(9-10)18-15(4,5)17-11/h6-7,10-12H,8-9H2,1-5H3/b7-6+/t10?,11-,12+
InChIKeyFDODASNAOWKXBU-GHPLZLECSA-N
XLogP2.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate (CID 52916278) is tert-butyl (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/C1C[C@@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of tert-butyl (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate?
The InChIKey is FDODASNAOWKXBU-GHPLZLECSA-N. The full InChI is InChI=1S/C15H24O4/c1-14(2,3)19-13(16)7-6-10-8-11-12(9-10)18-15(4,5)17-11/h6-7,10-12H,8-9H2,1-5H3/b7-6+/t10?,11-,12+.
What are the key properties of tert-butyl (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate?
tert-butyl (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate has a molecular weight of 268.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate is sourced from PubChem (CID 52916278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).