tert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate

C15H25NO2 — CID 123365143

IUPACtert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)C(=CCC)C(=C)C
InChIInChI=1S/C15H25NO2/c1-8-10-13(12(3)4)16(11-9-2)14(17)18-15(5,6)7/h9-10H,2-3,8,11H2,1,4-7H3
InChIKeyKAFHYQMCCXIEBT-UHFFFAOYSA-N
MW251.37 g/mol
LogP4.28
Rot. Bonds5

About tert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate

tert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate (PubChem CID 123365143) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is tert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate
PubChem CID123365143
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nametert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)C(=CCC)C(=C)C
InChIInChI=1S/C15H25NO2/c1-8-10-13(12(3)4)16(11-9-2)14(17)18-15(5,6)7/h9-10H,2-3,8,11H2,1,4-7H3
InChIKeyKAFHYQMCCXIEBT-UHFFFAOYSA-N
XLogP4.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tert-Butyl 3-methyl-5,6-dihydropyridine-1(2H)-carboxylate
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4-vinyl-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
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tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate
CID 123551943
tert-butyl (7Z)-8-ethenyl-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate
CID 11042768
Tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11333557
tert-butyl 5-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 101443883
tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 134857429
Tert-butyl 2,5-ditert-butylazepine-1-carboxylate
CID 134916005
tert-butyl 4-but-2-ynyl-2H-azete-1-carboxylate
CID 134949571
tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate
CID 134966751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate (CID 123365143) is tert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)C(=CCC)C(=C)C.
What is the InChIKey of tert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate?
The InChIKey is KAFHYQMCCXIEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-8-10-13(12(3)4)16(11-9-2)14(17)18-15(5,6)7/h9-10H,2-3,8,11H2,1,4-7H3.
What are the key properties of tert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate?
tert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate has a molecular weight of 251.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methylhexa-1,3-dien-3-yl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 123365143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).