tert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C18H33NO4 — CID 5239019

IUPACtert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC(C)C(O)C(C)C1OC(C)(C)N(C(=O)OC(C)(C)C)C1C
InChIInChI=1S/C18H33NO4/c1-10-11(2)14(20)12(3)15-13(4)19(18(8,9)22-15)16(21)23-17(5,6)7/h10-15,20H,1H2,2-9H3
InChIKeyFBFBHMFJYSHVAI-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 5239019) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID5239019
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nametert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC(C)C(O)C(C)C1OC(C)(C)N(C(=O)OC(C)(C)C)C1C
InChIInChI=1S/C18H33NO4/c1-10-11(2)14(20)12(3)15-13(4)19(18(8,9)22-15)16(21)23-17(5,6)7/h10-15,20H,1H2,2-9H3
InChIKeyFBFBHMFJYSHVAI-UHFFFAOYSA-N
XLogP3.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 5239019) is tert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is C=CC(C)C(O)C(C)C1OC(C)(C)N(C(=O)OC(C)(C)C)C1C.
What is the InChIKey of tert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is FBFBHMFJYSHVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-10-11(2)14(20)12(3)15-13(4)19(18(8,9)22-15)16(21)23-17(5,6)7/h10-15,20H,1H2,2-9H3.
What are the key properties of tert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 5239019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).