[(3E)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate

C15H27NO2 — CID 15727157

IUPAC[(3E)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
SMILESC=C/C(=C\CC(C)C)OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C15H27NO2/c1-8-14(10-9-11(2)3)18-15(17)16(12(4)5)13(6)7/h8,10-13H,1,9H2,2-7H3/b14-10+
InChIKeyGIMZGIVSLXUTBX-GXDHUFHOSA-N
MW253.39 g/mol
LogP4.36
Rot. Bonds6

About [(3E)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate

[(3E)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate (PubChem CID 15727157) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is [(3E)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(3E)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
PubChem CID15727157
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name[(3E)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
SMILESC=C/C(=C\CC(C)C)OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C15H27NO2/c1-8-14(10-9-11(2)3)18-15(17)16(12(4)5)13(6)7/h8,10-13H,1,9H2,2-7H3/b14-10+
InChIKeyGIMZGIVSLXUTBX-GXDHUFHOSA-N
XLogP4.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
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)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(3E)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate (CID 15727157) is [(3E)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(3E)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(3E)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate is C=C/C(=C\CC(C)C)OC(=O)N(C(C)C)C(C)C.
What is the InChIKey of [(3E)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate?
The InChIKey is GIMZGIVSLXUTBX-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H27NO2/c1-8-14(10-9-11(2)3)18-15(17)16(12(4)5)13(6)7/h8,10-13H,1,9H2,2-7H3/b14-10+.
What are the key properties of [(3E)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate?
[(3E)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate has a molecular weight of 253.39 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 15727157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).