[(2E,5Z)-6-methylocta-2,5-dienyl] N-(3-oxopropyl)carbamate

C13H21NO3 — CID 135300540

IUPAC[(2E,5Z)-6-methylocta-2,5-dienyl] N-(3-oxopropyl)carbamate
SMILESCC/C(C)=C\C/C=C/COC(=O)NCCC=O
InChIInChI=1S/C13H21NO3/c1-3-12(2)8-5-4-6-11-17-13(16)14-9-7-10-15/h4,6,8,10H,3,5,7,9,11H2,1-2H3,(H,14,16)/b6-4+,12-8-
InChIKeyNUQDFNUMADGOKP-HOGPSILUSA-N
MW239.31 g/mol
LogP2.60
Rot. Bonds8

About [(2E,5Z)-6-methylocta-2,5-dienyl] N-(3-oxopropyl)carbamate

[(2E,5Z)-6-methylocta-2,5-dienyl] N-(3-oxopropyl)carbamate (PubChem CID 135300540) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is [(2E,5Z)-6-methylocta-2,5-dienyl] N-(3-oxopropyl)carbamate.

Molecular Properties

Compound Name[(2E,5Z)-6-methylocta-2,5-dienyl] N-(3-oxopropyl)carbamate
PubChem CID135300540
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name[(2E,5Z)-6-methylocta-2,5-dienyl] N-(3-oxopropyl)carbamate
SMILESCC/C(C)=C\C/C=C/COC(=O)NCCC=O
InChIInChI=1S/C13H21NO3/c1-3-12(2)8-5-4-6-11-17-13(16)14-9-7-10-15/h4,6,8,10H,3,5,7,9,11H2,1-2H3,(H,14,16)/b6-4+,12-8-
InChIKeyNUQDFNUMADGOKP-HOGPSILUSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,5Z)-6-methylocta-2,5-dienyl] N-(3-oxopropyl)carbamate?
The IUPAC name of [(2E,5Z)-6-methylocta-2,5-dienyl] N-(3-oxopropyl)carbamate (CID 135300540) is [(2E,5Z)-6-methylocta-2,5-dienyl] N-(3-oxopropyl)carbamate.
What is the SMILES notation for [(2E,5Z)-6-methylocta-2,5-dienyl] N-(3-oxopropyl)carbamate?
The canonical SMILES for [(2E,5Z)-6-methylocta-2,5-dienyl] N-(3-oxopropyl)carbamate is CC/C(C)=C\C/C=C/COC(=O)NCCC=O.
What is the InChIKey of [(2E,5Z)-6-methylocta-2,5-dienyl] N-(3-oxopropyl)carbamate?
The InChIKey is NUQDFNUMADGOKP-HOGPSILUSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-12(2)8-5-4-6-11-17-13(16)14-9-7-10-15/h4,6,8,10H,3,5,7,9,11H2,1-2H3,(H,14,16)/b6-4+,12-8-.
What are the key properties of [(2E,5Z)-6-methylocta-2,5-dienyl] N-(3-oxopropyl)carbamate?
[(2E,5Z)-6-methylocta-2,5-dienyl] N-(3-oxopropyl)carbamate has a molecular weight of 239.31 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5Z)-6-methylocta-2,5-dienyl] N-(3-oxopropyl)carbamate is sourced from PubChem (CID 135300540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).