tert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate

C19H32FNO3 — CID 145406328

IUPACtert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate
SMILESC=C(/C(=C/C=C(\C)F)CC)C(CCO)N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32FNO3/c1-8-16(11-10-14(3)20)15(4)17(12-13-22)21(9-2)18(23)24-19(5,6)7/h10-11,17,22H,4,8-9,12-13H2,1-3,5-7H3/b14-10+,16-11+
InChIKeyIDFLQQVYBYNDAZ-LRHSVYTJSA-N
MW341.47 g/mol
LogP4.76
Rot. Bonds8

About tert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate

tert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate (PubChem CID 145406328) has the molecular formula C19H32FNO3 and a molecular weight of 341.47 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate
PubChem CID145406328
Molecular FormulaC19H32FNO3
Molecular Weight341.47 g/mol
Exact Mass341.24
IUPAC Nametert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate
SMILESC=C(/C(=C/C=C(\C)F)CC)C(CCO)N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32FNO3/c1-8-16(11-10-14(3)20)15(4)17(12-13-22)21(9-2)18(23)24-19(5,6)7/h10-11,17,22H,4,8-9,12-13H2,1-3,5-7H3/b14-10+,16-11+
InChIKeyIDFLQQVYBYNDAZ-LRHSVYTJSA-N
XLogP4.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl (2R,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 138701537
[(6Z)-6-ethenylnona-6,8-dienyl] N-methyl-N-(3-methylidenehexan-2-yl)carbamate
CID 145583042
tert-butyl (2S,4S)-4-hydroxy-2-[(3E)-2-methylhexa-1,3,5-trien-3-yl]piperidine-1-carboxylate
CID 164586113
tert-butyl (2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-hydroxypiperidine-1-carboxylate
CID 175629658

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate (CID 145406328) is tert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate is C=C(/C(=C/C=C(\C)F)CC)C(CCO)N(CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate?
The InChIKey is IDFLQQVYBYNDAZ-LRHSVYTJSA-N. The full InChI is InChI=1S/C19H32FNO3/c1-8-16(11-10-14(3)20)15(4)17(12-13-22)21(9-2)18(23)24-19(5,6)7/h10-11,17,22H,4,8-9,12-13H2,1-3,5-7H3/b14-10+,16-11+.
What are the key properties of tert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate?
tert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate has a molecular weight of 341.47 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[(5E,7E)-5-ethyl-8-fluoro-1-hydroxy-4-methylidenenona-5,7-dien-3-yl]carbamate is sourced from PubChem (CID 145406328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).