tert-butyl N-(5-methylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H29NO4 — CID 101384936

IUPACtert-butyl N-(5-methylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)C=C=CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-13(2)11-9-10-12-18(14(19)21-16(3,4)5)15(20)22-17(6,7)8/h10-11,13H,12H2,1-8H3
InChIKeyVZWIRWWVSKBRCP-UHFFFAOYSA-N
MW311.42 g/mol
LogP4.53
Rot. Bonds3

About tert-butyl N-(5-methylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(5-methylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 101384936) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl N-(5-methylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-methylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID101384936
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl N-(5-methylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)C=C=CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-13(2)11-9-10-12-18(14(19)21-16(3,4)5)15(20)22-17(6,7)8/h10-11,13H,12H2,1-8H3
InChIKeyVZWIRWWVSKBRCP-UHFFFAOYSA-N
XLogP4.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-methylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(5-methylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 101384936) is tert-butyl N-(5-methylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-methylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(5-methylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)C=C=CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-methylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is VZWIRWWVSKBRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-13(2)11-9-10-12-18(14(19)21-16(3,4)5)15(20)22-17(6,7)8/h10-11,13H,12H2,1-8H3.
What are the key properties of tert-butyl N-(5-methylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(5-methylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 311.42 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-methylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 101384936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).