[(3E)-hexa-3,5-dienyl] N-propan-2-ylcarbamate

C10H17NO2 — CID 58805079

IUPAC[(3E)-hexa-3,5-dienyl] N-propan-2-ylcarbamate
SMILESC=C/C=C/CCOC(=O)NC(C)C
InChIInChI=1S/C10H17NO2/c1-4-5-6-7-8-13-10(12)11-9(2)3/h4-6,9H,1,7-8H2,2-3H3,(H,11,12)/b6-5+
InChIKeyLKCZIMKRYYSBLE-AATRIKPKSA-N
MW183.25 g/mol
LogP2.25
Rot. Bonds5

About [(3E)-hexa-3,5-dienyl] N-propan-2-ylcarbamate

[(3E)-hexa-3,5-dienyl] N-propan-2-ylcarbamate (PubChem CID 58805079) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is [(3E)-hexa-3,5-dienyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(3E)-hexa-3,5-dienyl] N-propan-2-ylcarbamate
PubChem CID58805079
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name[(3E)-hexa-3,5-dienyl] N-propan-2-ylcarbamate
SMILESC=C/C=C/CCOC(=O)NC(C)C
InChIInChI=1S/C10H17NO2/c1-4-5-6-7-8-13-10(12)11-9(2)3/h4-6,9H,1,7-8H2,2-3H3,(H,11,12)/b6-5+
InChIKeyLKCZIMKRYYSBLE-AATRIKPKSA-N
XLogP2.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E)-hexa-3,5-dienyl] N-propan-2-ylcarbamate?
The IUPAC name of [(3E)-hexa-3,5-dienyl] N-propan-2-ylcarbamate (CID 58805079) is [(3E)-hexa-3,5-dienyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(3E)-hexa-3,5-dienyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(3E)-hexa-3,5-dienyl] N-propan-2-ylcarbamate is C=C/C=C/CCOC(=O)NC(C)C.
What is the InChIKey of [(3E)-hexa-3,5-dienyl] N-propan-2-ylcarbamate?
The InChIKey is LKCZIMKRYYSBLE-AATRIKPKSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-5-6-7-8-13-10(12)11-9(2)3/h4-6,9H,1,7-8H2,2-3H3,(H,11,12)/b6-5+.
What are the key properties of [(3E)-hexa-3,5-dienyl] N-propan-2-ylcarbamate?
[(3E)-hexa-3,5-dienyl] N-propan-2-ylcarbamate has a molecular weight of 183.25 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-hexa-3,5-dienyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 58805079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).