[(2R,4E,6Z)-2-amino-4-methylnona-4,6,8-trienyl] N-carbamoylcarbamate

C12H19N3O3 — CID 170075606

IUPAC[(2R,4E,6Z)-2-amino-4-methylnona-4,6,8-trienyl] N-carbamoylcarbamate
SMILESC=C/C=C\C=C(/C)C[C@@H](N)COC(=O)NC(N)=O
InChIInChI=1S/C12H19N3O3/c1-3-4-5-6-9(2)7-10(13)8-18-12(17)15-11(14)16/h3-6,10H,1,7-8,13H2,2H3,(H3,14,15,16,17)/b5-4-,9-6+/t10-/m1/s1
InChIKeyBGBWSDKBIYHTEQ-ZGSGDWFZSA-N
MW253.30 g/mol
LogP1.20
Rot. Bonds6

About [(2R,4E,6Z)-2-amino-4-methylnona-4,6,8-trienyl] N-carbamoylcarbamate

[(2R,4E,6Z)-2-amino-4-methylnona-4,6,8-trienyl] N-carbamoylcarbamate (PubChem CID 170075606) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is [(2R,4E,6Z)-2-amino-4-methylnona-4,6,8-trienyl] N-carbamoylcarbamate.

Molecular Properties

Compound Name[(2R,4E,6Z)-2-amino-4-methylnona-4,6,8-trienyl] N-carbamoylcarbamate
PubChem CID170075606
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name[(2R,4E,6Z)-2-amino-4-methylnona-4,6,8-trienyl] N-carbamoylcarbamate
SMILESC=C/C=C\C=C(/C)C[C@@H](N)COC(=O)NC(N)=O
InChIInChI=1S/C12H19N3O3/c1-3-4-5-6-9(2)7-10(13)8-18-12(17)15-11(14)16/h3-6,10H,1,7-8,13H2,2H3,(H3,14,15,16,17)/b5-4-,9-6+/t10-/m1/s1
InChIKeyBGBWSDKBIYHTEQ-ZGSGDWFZSA-N
XLogP1.20
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4E,6Z)-2-amino-4-methylnona-4,6,8-trienyl] N-carbamoylcarbamate?
The IUPAC name of [(2R,4E,6Z)-2-amino-4-methylnona-4,6,8-trienyl] N-carbamoylcarbamate (CID 170075606) is [(2R,4E,6Z)-2-amino-4-methylnona-4,6,8-trienyl] N-carbamoylcarbamate.
What is the SMILES notation for [(2R,4E,6Z)-2-amino-4-methylnona-4,6,8-trienyl] N-carbamoylcarbamate?
The canonical SMILES for [(2R,4E,6Z)-2-amino-4-methylnona-4,6,8-trienyl] N-carbamoylcarbamate is C=C/C=C\C=C(/C)C[C@@H](N)COC(=O)NC(N)=O.
What is the InChIKey of [(2R,4E,6Z)-2-amino-4-methylnona-4,6,8-trienyl] N-carbamoylcarbamate?
The InChIKey is BGBWSDKBIYHTEQ-ZGSGDWFZSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-4-5-6-9(2)7-10(13)8-18-12(17)15-11(14)16/h3-6,10H,1,7-8,13H2,2H3,(H3,14,15,16,17)/b5-4-,9-6+/t10-/m1/s1.
What are the key properties of [(2R,4E,6Z)-2-amino-4-methylnona-4,6,8-trienyl] N-carbamoylcarbamate?
[(2R,4E,6Z)-2-amino-4-methylnona-4,6,8-trienyl] N-carbamoylcarbamate has a molecular weight of 253.30 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4E,6Z)-2-amino-4-methylnona-4,6,8-trienyl] N-carbamoylcarbamate is sourced from PubChem (CID 170075606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).