tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate

C18H29NO3 — CID 169113842

IUPACtert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate
SMILESC=C/C(=C\C(=C)C(=C)N(CC(C)C)C(=O)OC(C)(C)C)OC
InChIInChI=1S/C18H29NO3/c1-10-16(21-9)11-14(4)15(5)19(12-13(2)3)17(20)22-18(6,7)8/h10-11,13H,1,4-5,12H2,2-3,6-9H3/b16-11+
InChIKeyPXAZAKFLZGAYEA-LFIBNONCSA-N
MW307.43 g/mol
LogP4.67
Rot. Bonds7

About tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate

tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate (PubChem CID 169113842) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate
PubChem CID169113842
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nametert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate
SMILESC=C/C(=C\C(=C)C(=C)N(CC(C)C)C(=O)OC(C)(C)C)OC
InChIInChI=1S/C18H29NO3/c1-10-16(21-9)11-14(4)15(5)19(12-13(2)3)17(20)22-18(6,7)8/h10-11,13H,1,4-5,12H2,2-3,6-9H3/b16-11+
InChIKeyPXAZAKFLZGAYEA-LFIBNONCSA-N
XLogP4.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate?
The IUPAC name of tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate (CID 169113842) is tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate is C=C/C(=C\C(=C)C(=C)N(CC(C)C)C(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate?
The InChIKey is PXAZAKFLZGAYEA-LFIBNONCSA-N. The full InChI is InChI=1S/C18H29NO3/c1-10-16(21-9)11-14(4)15(5)19(12-13(2)3)17(20)22-18(6,7)8/h10-11,13H,1,4-5,12H2,2-3,6-9H3/b16-11+.
What are the key properties of tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate?
tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate has a molecular weight of 307.43 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 169113842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).