tert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate

C12H23NO3 — CID 23122180

IUPACtert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate
SMILESC=CCC(O)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-7-10(14)8-9-13(5)11(15)16-12(2,3)4/h6,10,14H,1,7-9H2,2-5H3
InChIKeyJFKQOZPKRIFCNP-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.18
Rot. Bonds5

About tert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate

tert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate (PubChem CID 23122180) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate
PubChem CID23122180
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate
SMILESC=CCC(O)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-7-10(14)8-9-13(5)11(15)16-12(2,3)4/h6,10,14H,1,7-9H2,2-5H3
InChIKeyJFKQOZPKRIFCNP-UHFFFAOYSA-N
XLogP2.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(3-hydroxyhex-5-enyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate (CID 23122180) is tert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate is C=CCC(O)CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate?
The InChIKey is JFKQOZPKRIFCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-7-10(14)8-9-13(5)11(15)16-12(2,3)4/h6,10,14H,1,7-9H2,2-5H3.
What are the key properties of tert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate?
tert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate has a molecular weight of 229.32 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-hydroxyhex-5-enyl)-N-methylcarbamate is sourced from PubChem (CID 23122180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).