ethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate

C14H21NO2 — CID 144769843

IUPACethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate
SMILESC=C.C=C/C=C(/OC(=O)NC)C(C=C)=C(C)C
InChIInChI=1S/C12H17NO2.C2H4/c1-6-8-11(15-12(14)13-5)10(7-2)9(3)4;1-2/h6-8H,1-2H2,3-5H3,(H,13,14);1-2H2/b11-8+;
InChIKeyBCYNCOYSRZLKLS-YGCVIUNWSA-N
MW235.33 g/mol
LogP3.74
Rot. Bonds4

About ethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate

ethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate (PubChem CID 144769843) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate.

Molecular Properties

Compound Nameethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate
PubChem CID144769843
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate
SMILESC=C.C=C/C=C(/OC(=O)NC)C(C=C)=C(C)C
InChIInChI=1S/C12H17NO2.C2H4/c1-6-8-11(15-12(14)13-5)10(7-2)9(3)4;1-2/h6-8H,1-2H2,3-5H3,(H,13,14);1-2H2/b11-8+;
InChIKeyBCYNCOYSRZLKLS-YGCVIUNWSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 ethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate?
The IUPAC name of ethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate (CID 144769843) is ethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate.
What is the SMILES notation for ethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate?
The canonical SMILES for ethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate is C=C.C=C/C=C(/OC(=O)NC)C(C=C)=C(C)C.
What is the InChIKey of ethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate?
The InChIKey is BCYNCOYSRZLKLS-YGCVIUNWSA-N. The full InChI is InChI=1S/C12H17NO2.C2H4/c1-6-8-11(15-12(14)13-5)10(7-2)9(3)4;1-2/h6-8H,1-2H2,3-5H3,(H,13,14);1-2H2/b11-8+;.
What are the key properties of ethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate?
ethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate has a molecular weight of 235.33 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate is sourced from PubChem (CID 144769843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).