tert-butyl 3-[(2E,4Z,6Z)-5-methylocta-2,4,6-trienoxy]pyrrolidine-1-carboxylate

C18H29NO3 — CID 143276822

IUPACtert-butyl 3-[(2E,4Z,6Z)-5-methylocta-2,4,6-trienoxy]pyrrolidine-1-carboxylate
SMILESC/C=C\C(C)=C/C=C/COC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H29NO3/c1-6-9-15(2)10-7-8-13-21-16-11-12-19(14-16)17(20)22-18(3,4)5/h6-10,16H,11-14H2,1-5H3/b8-7+,9-6-,15-10-
InChIKeyVXWZVCJADNDIAT-LXVPBFSRSA-N
MW307.43 g/mol
LogP4.09
Rot. Bonds5

About tert-butyl 3-[(2E,4Z,6Z)-5-methylocta-2,4,6-trienoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[(2E,4Z,6Z)-5-methylocta-2,4,6-trienoxy]pyrrolidine-1-carboxylate (PubChem CID 143276822) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is tert-butyl 3-[(2E,4Z,6Z)-5-methylocta-2,4,6-trienoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2E,4Z,6Z)-5-methylocta-2,4,6-trienoxy]pyrrolidine-1-carboxylate
PubChem CID143276822
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nametert-butyl 3-[(2E,4Z,6Z)-5-methylocta-2,4,6-trienoxy]pyrrolidine-1-carboxylate
SMILESC/C=C\C(C)=C/C=C/COC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H29NO3/c1-6-9-15(2)10-7-8-13-21-16-11-12-19(14-16)17(20)22-18(3,4)5/h6-10,16H,11-14H2,1-5H3/b8-7+,9-6-,15-10-
InChIKeyVXWZVCJADNDIAT-LXVPBFSRSA-N
XLogP4.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2E,4Z,6Z)-5-methylocta-2,4,6-trienoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2E,4Z,6Z)-5-methylocta-2,4,6-trienoxy]pyrrolidine-1-carboxylate (CID 143276822) is tert-butyl 3-[(2E,4Z,6Z)-5-methylocta-2,4,6-trienoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2E,4Z,6Z)-5-methylocta-2,4,6-trienoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2E,4Z,6Z)-5-methylocta-2,4,6-trienoxy]pyrrolidine-1-carboxylate is C/C=C\C(C)=C/C=C/COC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2E,4Z,6Z)-5-methylocta-2,4,6-trienoxy]pyrrolidine-1-carboxylate?
The InChIKey is VXWZVCJADNDIAT-LXVPBFSRSA-N. The full InChI is InChI=1S/C18H29NO3/c1-6-9-15(2)10-7-8-13-21-16-11-12-19(14-16)17(20)22-18(3,4)5/h6-10,16H,11-14H2,1-5H3/b8-7+,9-6-,15-10-.
What are the key properties of tert-butyl 3-[(2E,4Z,6Z)-5-methylocta-2,4,6-trienoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2E,4Z,6Z)-5-methylocta-2,4,6-trienoxy]pyrrolidine-1-carboxylate has a molecular weight of 307.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2E,4Z,6Z)-5-methylocta-2,4,6-trienoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143276822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).