tert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane

C18H33NO3 — CID 145472735

IUPACtert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane
SMILESC=C/C(C)=C\C(=C/C)OCC(C)NC(=O)OC(C)(C)C.CC
InChIInChI=1S/C16H27NO3.C2H6/c1-8-12(3)10-14(9-2)19-11-13(4)17-15(18)20-16(5,6)7;1-2/h8-10,13H,1,11H2,2-7H3,(H,17,18);1-2H3/b12-10-,14-9+;
InChIKeyRWZGSCKNMKVGRS-LALYYWIVSA-N
MW311.47 g/mol
LogP4.98
Rot. Bonds6

About tert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane

tert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane (PubChem CID 145472735) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane
PubChem CID145472735
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Nametert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane
SMILESC=C/C(C)=C\C(=C/C)OCC(C)NC(=O)OC(C)(C)C.CC
InChIInChI=1S/C16H27NO3.C2H6/c1-8-12(3)10-14(9-2)19-11-13(4)17-15(18)20-16(5,6)7;1-2/h8-10,13H,1,11H2,2-7H3,(H,17,18);1-2H3/b12-10-,14-9+;
InChIKeyRWZGSCKNMKVGRS-LALYYWIVSA-N
XLogP4.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane with MolForge

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Related Compounds

tert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate
CID 176701431
propyl N-[2-(2-methylpenta-1,3-dien-3-yloxy)ethyl]carbamate
CID 89603953
tert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate
CID 126654201
tert-butyl N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-2-yl]carbamate
CID 134568320
tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane
CID 144811971
tert-butyl N-(6-ethenyl-5-methyl-3,4-dihydro-2H-pyran-3-yl)carbamate;ethane;prop-1-ene
CID 145340439
[(2Z,4E,6Z)-5-ethenylocta-2,4,6-trien-4-yl] acetate;methanamine;methyl N-(2-methoxyethyl)carbamate
CID 145423271
tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
CID 145472785
tert-butyl N-[1-hydroxy-3-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane
CID 145472938
tert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
CID 145472984
tert-butyl N-[2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethyl]carbamate
CID 153377818
[(2E)-2-ethenylpenta-2,4-dienyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
CID 155693408

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane (CID 145472735) is tert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane is C=C/C(C)=C\C(=C/C)OCC(C)NC(=O)OC(C)(C)C.CC.
What is the InChIKey of tert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane?
The InChIKey is RWZGSCKNMKVGRS-LALYYWIVSA-N. The full InChI is InChI=1S/C16H27NO3.C2H6/c1-8-12(3)10-14(9-2)19-11-13(4)17-15(18)20-16(5,6)7;1-2/h8-10,13H,1,11H2,2-7H3,(H,17,18);1-2H3/b12-10-,14-9+;.
What are the key properties of tert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane?
tert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane has a molecular weight of 311.47 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane is sourced from PubChem (CID 145472735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).