tert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate

C16H26FNO4 — CID 176701431

IUPACtert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate
SMILESC=C/C(F)=C(/OCCOCCNC(=O)OC(C)(C)C)C(=C)C
InChIInChI=1S/C16H26FNO4/c1-7-13(17)14(12(2)3)21-11-10-20-9-8-18-15(19)22-16(4,5)6/h7H,1-2,8-11H2,3-6H3,(H,18,19)/b14-13-
InChIKeyXAODCDJDTUWQAD-YPKPFQOOSA-N
MW315.39 g/mol
LogP3.49
Rot. Bonds9

About tert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate (PubChem CID 176701431) has the molecular formula C16H26FNO4 and a molecular weight of 315.39 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate
PubChem CID176701431
Molecular FormulaC16H26FNO4
Molecular Weight315.39 g/mol
Exact Mass315.18
IUPAC Nametert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate
SMILESC=C/C(F)=C(/OCCOCCNC(=O)OC(C)(C)C)C(=C)C
InChIInChI=1S/C16H26FNO4/c1-7-13(17)14(12(2)3)21-11-10-20-9-8-18-15(19)22-16(4,5)6/h7H,1-2,8-11H2,3-6H3,(H,18,19)/b14-13-
InChIKeyXAODCDJDTUWQAD-YPKPFQOOSA-N
XLogP3.49
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate (CID 176701431) is tert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate is C=C/C(F)=C(/OCCOCCNC(=O)OC(C)(C)C)C(=C)C.
What is the InChIKey of tert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate?
The InChIKey is XAODCDJDTUWQAD-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H26FNO4/c1-7-13(17)14(12(2)3)21-11-10-20-9-8-18-15(19)22-16(4,5)6/h7H,1-2,8-11H2,3-6H3,(H,18,19)/b14-13-.
What are the key properties of tert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate has a molecular weight of 315.39 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate is sourced from PubChem (CID 176701431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).