tert-butyl formate;(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine;ethane

C23H43NO3 — CID 143186385

IUPACtert-butyl formate;(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine;ethane
SMILESC=C/C=C(C)\C(=C/C)OC/C=C/C(CC)N(C)C.CC.CC(C)(C)OC=O
InChIInChI=1S/C16H27NO.C5H10O2.C2H6/c1-7-11-14(4)16(9-3)18-13-10-12-15(8-2)17(5)6;1-5(2,3)7-4-6;1-2/h7,9-12,15H,1,8,13H2,2-6H3;4H,1-3H3;1-2H3/b12-10+,14-11-,16-9+;;
InChIKeyQFWANBMTVJUTGT-ICSPOTCTSA-N
MW381.60 g/mol
LogP5.92
Rot. Bonds9

About tert-butyl formate;(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine;ethane

tert-butyl formate;(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine;ethane (PubChem CID 143186385) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is tert-butyl formate;(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine;ethane.

Molecular Properties

Compound Nametert-butyl formate;(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine;ethane
PubChem CID143186385
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Nametert-butyl formate;(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine;ethane
SMILESC=C/C=C(C)\C(=C/C)OC/C=C/C(CC)N(C)C.CC.CC(C)(C)OC=O
InChIInChI=1S/C16H27NO.C5H10O2.C2H6/c1-7-11-14(4)16(9-3)18-13-10-12-15(8-2)17(5)6;1-5(2,3)7-4-6;1-2/h7,9-12,15H,1,8,13H2,2-6H3;4H,1-3H3;1-2H3/b12-10+,14-11-,16-9+;;
InChIKeyQFWANBMTVJUTGT-ICSPOTCTSA-N
XLogP5.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 formate;(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine;ethane?
The IUPAC name of tert-butyl formate;(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine;ethane (CID 143186385) is tert-butyl formate;(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine;ethane.
What is the SMILES notation for tert-butyl formate;(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine;ethane?
The canonical SMILES for tert-butyl formate;(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine;ethane is C=C/C=C(C)\C(=C/C)OC/C=C/C(CC)N(C)C.CC.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine;ethane?
The InChIKey is QFWANBMTVJUTGT-ICSPOTCTSA-N. The full InChI is InChI=1S/C16H27NO.C5H10O2.C2H6/c1-7-11-14(4)16(9-3)18-13-10-12-15(8-2)17(5)6;1-5(2,3)7-4-6;1-2/h7,9-12,15H,1,8,13H2,2-6H3;4H,1-3H3;1-2H3/b12-10+,14-11-,16-9+;;.
What are the key properties of tert-butyl formate;(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine;ethane?
tert-butyl formate;(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine;ethane has a molecular weight of 381.60 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine;ethane is sourced from PubChem (CID 143186385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).