tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane

C19H35NO3 — CID 145472785

IUPACtert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
SMILESC=C/C(C)=C\C(=C/C)OCCN(CC)C(=O)OC(C)(C)C.CC
InChIInChI=1S/C17H29NO3.C2H6/c1-8-14(4)13-15(9-2)20-12-11-18(10-3)16(19)21-17(5,6)7;1-2/h8-9,13H,1,10-12H2,2-7H3;1-2H3/b14-13-,15-9+;
InChIKeyRFBWAUSUAGITBS-XUXHUOTHSA-N
MW325.49 g/mol
LogP5.32
Rot. Bonds7

About tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane

tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane (PubChem CID 145472785) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
PubChem CID145472785
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Nametert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
SMILESC=C/C(C)=C\C(=C/C)OCCN(CC)C(=O)OC(C)(C)C.CC
InChIInChI=1S/C17H29NO3.C2H6/c1-8-14(4)13-15(9-2)20-12-11-18(10-3)16(19)21-17(5,6)7;1-2/h8-9,13H,1,10-12H2,2-7H3;1-2H3/b14-13-,15-9+;
InChIKeyRFBWAUSUAGITBS-XUXHUOTHSA-N
XLogP5.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.49
LogP ≤ 55.32
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'}

Analyze tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane with MolForge

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Related Compounds

Tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 123988639
tert-butyl N-methyl-N-[2-(2-methylidenebut-3-enoxy)ethyl]carbamate
CID 129288891
tert-butyl 6-[(E)-3-methylpent-2-en-2-yl]-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 130373295
tert-butyl N-[2-[(4Z)-2-methylhepta-2,4-dien-3-yl]oxyethyl]carbamate;ethane
CID 144811971
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-ethenyl-7-[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145208779
tert-butyl (6Z,7E)-7-ethylidene-6-propylidene-1,4-oxazepane-4-carboxylate;ethane
CID 145470374
tert-butyl (6Z,7E)-7-ethylidene-6-prop-2-enylidene-1,4-oxazepane-4-carboxylate;ethane
CID 145470376
tert-butyl N-[1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-yl]carbamate;ethane
CID 145472735
tert-butyl N-[(2E)-2-ethenylpenta-2,4-dienyl]-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
CID 145472795
tert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
CID 145472984
tert-butyl N-ethyl-N-(2-methylpropyl)carbamate;2-(2-fluorocyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine
CID 169112622

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane?
The IUPAC name of tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane (CID 145472785) is tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane is C=C/C(C)=C\C(=C/C)OCCN(CC)C(=O)OC(C)(C)C.CC.
What is the InChIKey of tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane?
The InChIKey is RFBWAUSUAGITBS-XUXHUOTHSA-N. The full InChI is InChI=1S/C17H29NO3.C2H6/c1-8-14(4)13-15(9-2)20-12-11-18(10-3)16(19)21-17(5,6)7;1-2/h8-9,13H,1,10-12H2,2-7H3;1-2H3/b14-13-,15-9+;.
What are the key properties of tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane?
tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane has a molecular weight of 325.49 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane is sourced from PubChem (CID 145472785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).