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

C22H39NO4 — CID 101384935

IUPACtert-butyl N-dodeca-2,3-dienyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCCCCCCCC=C=CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO4/c1-8-9-10-11-12-13-14-15-16-17-18-23(19(24)26-21(2,3)4)20(25)27-22(5,6)7/h15,17H,8-14,18H2,1-7H3
InChIKeyGCUPSKOAKRMGAK-UHFFFAOYSA-N
MW381.56 g/mol
LogP6.62
Rot. Bonds9

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

tert-butyl N-dodeca-2,3-dienyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 101384935) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is tert-butyl N-dodeca-2,3-dienyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-dodeca-2,3-dienyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID101384935
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Nametert-butyl N-dodeca-2,3-dienyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCCCCCCCC=C=CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO4/c1-8-9-10-11-12-13-14-15-16-17-18-23(19(24)26-21(2,3)4)20(25)27-22(5,6)7/h15,17H,8-14,18H2,1-7H3
InChIKeyGCUPSKOAKRMGAK-UHFFFAOYSA-N
XLogP6.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-dodeca-2,3-dienyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-dodeca-2,3-dienyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 101384935) is tert-butyl N-dodeca-2,3-dienyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-dodeca-2,3-dienyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-dodeca-2,3-dienyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCCCCCCCC=C=CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-dodeca-2,3-dienyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is GCUPSKOAKRMGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO4/c1-8-9-10-11-12-13-14-15-16-17-18-23(19(24)26-21(2,3)4)20(25)27-22(5,6)7/h15,17H,8-14,18H2,1-7H3.
What are the key properties of tert-butyl N-dodeca-2,3-dienyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-dodeca-2,3-dienyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 381.56 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-dodeca-2,3-dienyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 101384935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).