tert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate

C18H25NO3 — CID 72576012

IUPACtert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate
SMILESCC(C)C(C=C(C=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-13(2)16(19-17(21)22-18(3,4)5)11-15(12-20)14-9-7-6-8-10-14/h6-13,16H,1-5H3,(H,19,21)
InChIKeySXQTZRUYFTUOHN-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.82
Rot. Bonds5

About tert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate

tert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate (PubChem CID 72576012) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate
PubChem CID72576012
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate
SMILESCC(C)C(C=C(C=O)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-13(2)16(19-17(21)22-18(3,4)5)11-15(12-20)14-9-7-6-8-10-14/h6-13,16H,1-5H3,(H,19,21)
InChIKeySXQTZRUYFTUOHN-UHFFFAOYSA-N
XLogP3.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate?
The IUPAC name of tert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate (CID 72576012) is tert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate is CC(C)C(C=C(C=O)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate?
The InChIKey is SXQTZRUYFTUOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13(2)16(19-17(21)22-18(3,4)5)11-15(12-20)14-9-7-6-8-10-14/h6-13,16H,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate?
tert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate has a molecular weight of 303.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methyl-6-oxo-5-phenylhex-4-en-3-yl)carbamate is sourced from PubChem (CID 72576012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).