tert-butyl 3-hydroxy-5-prop-2-enoyloxycyclohexane-1-carboxylate

C14H22O5 — CID 150314217

IUPACtert-butyl 3-hydroxy-5-prop-2-enoyloxycyclohexane-1-carboxylate
SMILESC=CC(=O)OC1CC(O)CC(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22O5/c1-5-12(16)18-11-7-9(6-10(15)8-11)13(17)19-14(2,3)4/h5,9-11,15H,1,6-8H2,2-4H3
InChIKeyGMGKSOWLSYZGOD-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.59
Rot. Bonds3

About tert-butyl 3-hydroxy-5-prop-2-enoyloxycyclohexane-1-carboxylate

tert-butyl 3-hydroxy-5-prop-2-enoyloxycyclohexane-1-carboxylate (PubChem CID 150314217) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-5-prop-2-enoyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-5-prop-2-enoyloxycyclohexane-1-carboxylate
PubChem CID150314217
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nametert-butyl 3-hydroxy-5-prop-2-enoyloxycyclohexane-1-carboxylate
SMILESC=CC(=O)OC1CC(O)CC(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22O5/c1-5-12(16)18-11-7-9(6-10(15)8-11)13(17)19-14(2,3)4/h5,9-11,15H,1,6-8H2,2-4H3
InChIKeyGMGKSOWLSYZGOD-UHFFFAOYSA-N
XLogP1.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-hydroxy-5-prop-2-enoyloxycyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-5-prop-2-enoyloxycyclohexane-1-carboxylate (CID 150314217) is tert-butyl 3-hydroxy-5-prop-2-enoyloxycyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-5-prop-2-enoyloxycyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-5-prop-2-enoyloxycyclohexane-1-carboxylate is C=CC(=O)OC1CC(O)CC(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-hydroxy-5-prop-2-enoyloxycyclohexane-1-carboxylate?
The InChIKey is GMGKSOWLSYZGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-12(16)18-11-7-9(6-10(15)8-11)13(17)19-14(2,3)4/h5,9-11,15H,1,6-8H2,2-4H3.
What are the key properties of tert-butyl 3-hydroxy-5-prop-2-enoyloxycyclohexane-1-carboxylate?
tert-butyl 3-hydroxy-5-prop-2-enoyloxycyclohexane-1-carboxylate has a molecular weight of 270.32 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-5-prop-2-enoyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 150314217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).