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

C12H17NO2 — CID 144769844

IUPAC[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate
SMILESC=C/C=C(/OC(=O)NC)C(C=C)=C(C)C
InChIInChI=1S/C12H17NO2/c1-6-8-11(15-12(14)13-5)10(7-2)9(3)4/h6-8H,1-2H2,3-5H3,(H,13,14)/b11-8+
InChIKeyCQHMAUPLYQNIOA-DHZHZOJOSA-N
MW207.27 g/mol
LogP2.93
Rot. Bonds4

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

[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate (PubChem CID 144769844) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is [(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate
PubChem CID144769844
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate
SMILESC=C/C=C(/OC(=O)NC)C(C=C)=C(C)C
InChIInChI=1S/C12H17NO2/c1-6-8-11(15-12(14)13-5)10(7-2)9(3)4/h6-8H,1-2H2,3-5H3,(H,13,14)/b11-8+
InChIKeyCQHMAUPLYQNIOA-DHZHZOJOSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate?
The IUPAC name of [(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate (CID 144769844) is [(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate.
What is the SMILES notation for [(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate?
The canonical SMILES for [(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate is C=C/C=C(/OC(=O)NC)C(C=C)=C(C)C.
What is the InChIKey of [(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate?
The InChIKey is CQHMAUPLYQNIOA-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H17NO2/c1-6-8-11(15-12(14)13-5)10(7-2)9(3)4/h6-8H,1-2H2,3-5H3,(H,13,14)/b11-8+.
What are the key properties of [(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate?
[(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate has a molecular weight of 207.27 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-5-ethenyl-6-methylhepta-1,3,5-trien-4-yl] N-methylcarbamate is sourced from PubChem (CID 144769844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).