3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate

C13H21NO3 — CID 54005583

IUPAC3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate
SMILESCC(C)=CCCC(C)=CCOC(=O)NCC=O
InChIInChI=1S/C13H21NO3/c1-11(2)5-4-6-12(3)7-10-17-13(16)14-8-9-15/h5,7,9H,4,6,8,10H2,1-3H3,(H,14,16)
InChIKeyFUZHKSGVOHGYDC-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.60
Rot. Bonds7

About 3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate

3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate (PubChem CID 54005583) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate
PubChem CID54005583
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate
SMILESCC(C)=CCCC(C)=CCOC(=O)NCC=O
InChIInChI=1S/C13H21NO3/c1-11(2)5-4-6-12(3)7-10-17-13(16)14-8-9-15/h5,7,9H,4,6,8,10H2,1-3H3,(H,14,16)
InChIKeyFUZHKSGVOHGYDC-UHFFFAOYSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate (CID 54005583) is 3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate is CC(C)=CCCC(C)=CCOC(=O)NCC=O.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate?
The InChIKey is FUZHKSGVOHGYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-11(2)5-4-6-12(3)7-10-17-13(16)14-8-9-15/h5,7,9H,4,6,8,10H2,1-3H3,(H,14,16).
What are the key properties of 3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate?
3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate has a molecular weight of 239.31 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienyl N-(2-oxoethyl)carbamate is sourced from PubChem (CID 54005583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).