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

C24H43NO4 — CID 123141901

IUPACtert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate
SMILESC=C(C)C(=CC(=CC)C(C)N(CC(CC)OCC(C)C)C(=O)OC(C)(C)C)OC
InChIInChI=1S/C24H43NO4/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/h12,14,17,19,21H,5,13,15-16H2,1-4,6-11H3
InChIKeyFQFZMSJDVRDSOD-UHFFFAOYSA-N
MW409.61 g/mol
LogP6.12
Rot. Bonds11

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

tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate (PubChem CID 123141901) has the molecular formula C24H43NO4 and a molecular weight of 409.61 g/mol. Its IUPAC name is tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate
PubChem CID123141901
Molecular FormulaC24H43NO4
Molecular Weight409.61 g/mol
Exact Mass409.32
IUPAC Nametert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate
SMILESC=C(C)C(=CC(=CC)C(C)N(CC(CC)OCC(C)C)C(=O)OC(C)(C)C)OC
InChIInChI=1S/C24H43NO4/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/h12,14,17,19,21H,5,13,15-16H2,1-4,6-11H3
InChIKeyFQFZMSJDVRDSOD-UHFFFAOYSA-N
XLogP6.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxyhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931674
tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931717
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
tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate
CID 123432801
tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 123756403
tert-butyl (4E)-4-[(2Z)-3-butan-2-yloxy-2-[2-methoxyethyl(methyl)amino]penta-2,4-dienylidene]azepane-1-carboxylate
CID 144249089
tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145134010
tert-butyl 6,7-bis(ethenyl)-3,5-dimethyl-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145134105
tert-butyl N-[1-[3-[2-(dimethylamino)propoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate
CID 169112167
tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate
CID 169113428
tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate
CID 169115091
tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate
CID 145134011

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate?
The IUPAC name of tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate (CID 123141901) is tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate?
The canonical SMILES for tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate is C=C(C)C(=CC(=CC)C(C)N(CC(CC)OCC(C)C)C(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate?
The InChIKey is FQFZMSJDVRDSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO4/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/h12,14,17,19,21H,5,13,15-16H2,1-4,6-11H3.
What are the key properties of tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate?
tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate has a molecular weight of 409.61 g/mol, XLogP of 6.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate is sourced from PubChem (CID 123141901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).