tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate

C24H41NO4 — CID 88931828

IUPACtert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
SMILESC=C(C)COC(CC)CN(C(=O)OC(C)(C)C)[C@H](C)C(/C=C(\OC)C(=C)C)=C/C
InChIInChI=1S/C24H41NO4/c1-12-20(14-22(27-11)18(5)6)19(7)25(23(26)29-24(8,9)10)15-21(13-2)28-16-17(3)4/h12,14,19,21H,3,5,13,15-16H2,1-2,4,6-11H3/b20-12-,22-14+/t19-,21?/m1/s1
InChIKeyBIZRAIOFSZSJDS-SPEQDHRFSA-N
MW407.60 g/mol
LogP6.04
Rot. Bonds11

About tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate

tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate (PubChem CID 88931828) has the molecular formula C24H41NO4 and a molecular weight of 407.60 g/mol. Its IUPAC name is tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
PubChem CID88931828
Molecular FormulaC24H41NO4
Molecular Weight407.60 g/mol
Exact Mass407.30
IUPAC Nametert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
SMILESC=C(C)COC(CC)CN(C(=O)OC(C)(C)C)[C@H](C)C(/C=C(\OC)C(=C)C)=C/C
InChIInChI=1S/C24H41NO4/c1-12-20(14-22(27-11)18(5)6)19(7)25(23(26)29-24(8,9)10)15-21(13-2)28-16-17(3)4/h12,14,19,21H,3,5,13,15-16H2,1-2,4,6-11H3/b20-12-,22-14+/t19-,21?/m1/s1
InChIKeyBIZRAIOFSZSJDS-SPEQDHRFSA-N
XLogP6.04
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate (CID 88931828) is tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate is C=C(C)COC(CC)CN(C(=O)OC(C)(C)C)[C@H](C)C(/C=C(\OC)C(=C)C)=C/C.
What is the InChIKey of tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate?
The InChIKey is BIZRAIOFSZSJDS-SPEQDHRFSA-N. The full InChI is InChI=1S/C24H41NO4/c1-12-20(14-22(27-11)18(5)6)19(7)25(23(26)29-24(8,9)10)15-21(13-2)28-16-17(3)4/h12,14,19,21H,3,5,13,15-16H2,1-2,4,6-11H3/b20-12-,22-14+/t19-,21?/m1/s1.
What are the key properties of tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate?
tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate has a molecular weight of 407.60 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate is sourced from PubChem (CID 88931828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).