tert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate

C14H23NO3 — CID 88923667

IUPACtert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate
SMILESC=C(/C=C(C)/C(=C\C)NC(=O)OC(C)(C)C)OC
InChIInChI=1S/C14H23NO3/c1-8-12(10(2)9-11(3)17-7)15-13(16)18-14(4,5)6/h8-9H,3H2,1-2,4-7H3,(H,15,16)/b10-9+,12-8+
InChIKeyYJHJMSZGLDPZON-RSPOHRJYSA-N
MW253.34 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate

tert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate (PubChem CID 88923667) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate
PubChem CID88923667
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate
SMILESC=C(/C=C(C)/C(=C\C)NC(=O)OC(C)(C)C)OC
InChIInChI=1S/C14H23NO3/c1-8-12(10(2)9-11(3)17-7)15-13(16)18-14(4,5)6/h8-9H,3H2,1-2,4-7H3,(H,15,16)/b10-9+,12-8+
InChIKeyYJHJMSZGLDPZON-RSPOHRJYSA-N
XLogP3.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.52
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate (CID 88923667) is tert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate is C=C(/C=C(C)/C(=C\C)NC(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate?
The InChIKey is YJHJMSZGLDPZON-RSPOHRJYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-8-12(10(2)9-11(3)17-7)15-13(16)18-14(4,5)6/h8-9H,3H2,1-2,4-7H3,(H,15,16)/b10-9+,12-8+.
What are the key properties of tert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate?
tert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate has a molecular weight of 253.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E,4E)-6-methoxy-4-methylhepta-2,4,6-trien-3-yl]carbamate is sourced from PubChem (CID 88923667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).