tert-butyl N-(2-hydroxy-4-methylidenehex-5-en-3-yl)carbamate

C12H21NO3 — CID 123433802

IUPACtert-butyl N-(2-hydroxy-4-methylidenehex-5-en-3-yl)carbamate
SMILESC=CC(=C)C(NC(=O)OC(C)(C)C)C(C)O
InChIInChI=1S/C12H21NO3/c1-7-8(2)10(9(3)14)13-11(15)16-12(4,5)6/h7,9-10,14H,1-2H2,3-6H3,(H,13,15)
InChIKeyLFVIFWIGRBIQMC-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.00
Rot. Bonds4

About tert-butyl N-(2-hydroxy-4-methylidenehex-5-en-3-yl)carbamate

tert-butyl N-(2-hydroxy-4-methylidenehex-5-en-3-yl)carbamate (PubChem CID 123433802) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxy-4-methylidenehex-5-en-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-hydroxy-4-methylidenehex-5-en-3-yl)carbamate
PubChem CID123433802
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl N-(2-hydroxy-4-methylidenehex-5-en-3-yl)carbamate
SMILESC=CC(=C)C(NC(=O)OC(C)(C)C)C(C)O
InChIInChI=1S/C12H21NO3/c1-7-8(2)10(9(3)14)13-11(15)16-12(4,5)6/h7,9-10,14H,1-2H2,3-6H3,(H,13,15)
InChIKeyLFVIFWIGRBIQMC-UHFFFAOYSA-N
XLogP2.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxy-4-methylidenehex-5-en-3-yl)carbamate?
The IUPAC name of tert-butyl N-(2-hydroxy-4-methylidenehex-5-en-3-yl)carbamate (CID 123433802) is tert-butyl N-(2-hydroxy-4-methylidenehex-5-en-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-hydroxy-4-methylidenehex-5-en-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-hydroxy-4-methylidenehex-5-en-3-yl)carbamate is C=CC(=C)C(NC(=O)OC(C)(C)C)C(C)O.
What is the InChIKey of tert-butyl N-(2-hydroxy-4-methylidenehex-5-en-3-yl)carbamate?
The InChIKey is LFVIFWIGRBIQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-7-8(2)10(9(3)14)13-11(15)16-12(4,5)6/h7,9-10,14H,1-2H2,3-6H3,(H,13,15).
What are the key properties of tert-butyl N-(2-hydroxy-4-methylidenehex-5-en-3-yl)carbamate?
tert-butyl N-(2-hydroxy-4-methylidenehex-5-en-3-yl)carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-hydroxy-4-methylidenehex-5-en-3-yl)carbamate is sourced from PubChem (CID 123433802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).