[(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate

C13H18O4 — CID 101254294

IUPAC[(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CC/C=C/C(=O)C1CC1
InChIInChI=1S/C13H18O4/c1-16-13(15)17-10-6-4-2-3-5-7-12(14)11-8-9-11/h4-7,11H,2-3,8-10H2,1H3/b6-4+,7-5+
InChIKeyTUHFNYLILCWYTN-YDFGWWAZSA-N
MW238.28 g/mol
LogP2.64
Rot. Bonds7

About [(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate

[(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate (PubChem CID 101254294) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate.

Molecular Properties

Compound Name[(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate
PubChem CID101254294
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CC/C=C/C(=O)C1CC1
InChIInChI=1S/C13H18O4/c1-16-13(15)17-10-6-4-2-3-5-7-12(14)11-8-9-11/h4-7,11H,2-3,8-10H2,1H3/b6-4+,7-5+
InChIKeyTUHFNYLILCWYTN-YDFGWWAZSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate?
The IUPAC name of [(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate (CID 101254294) is [(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate.
What is the SMILES notation for [(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate?
The canonical SMILES for [(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate is COC(=O)OC/C=C/CC/C=C/C(=O)C1CC1.
What is the InChIKey of [(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate?
The InChIKey is TUHFNYLILCWYTN-YDFGWWAZSA-N. The full InChI is InChI=1S/C13H18O4/c1-16-13(15)17-10-6-4-2-3-5-7-12(14)11-8-9-11/h4-7,11H,2-3,8-10H2,1H3/b6-4+,7-5+.
What are the key properties of [(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate?
[(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate has a molecular weight of 238.28 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate is sourced from PubChem (CID 101254294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).