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

C16H24O4 — CID 134886282

IUPAC[(2E,6E)-8-cyclohexyl-8-oxoocta-2,6-dienyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CC/C=C/C(=O)C1CCCCC1
InChIInChI=1S/C16H24O4/c1-19-16(18)20-13-9-4-2-3-8-12-15(17)14-10-6-5-7-11-14/h4,8-9,12,14H,2-3,5-7,10-11,13H2,1H3/b9-4+,12-8+
InChIKeyPRODXDPUFJMDES-FMQHCKNKSA-N
MW280.36 g/mol
LogP3.81
Rot. Bonds7

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

[(2E,6E)-8-cyclohexyl-8-oxoocta-2,6-dienyl] methyl carbonate (PubChem CID 134886282) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is [(2E,6E)-8-cyclohexyl-8-oxoocta-2,6-dienyl] methyl carbonate.

Molecular Properties

Compound Name[(2E,6E)-8-cyclohexyl-8-oxoocta-2,6-dienyl] methyl carbonate
PubChem CID134886282
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name[(2E,6E)-8-cyclohexyl-8-oxoocta-2,6-dienyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CC/C=C/C(=O)C1CCCCC1
InChIInChI=1S/C16H24O4/c1-19-16(18)20-13-9-4-2-3-8-12-15(17)14-10-6-5-7-11-14/h4,8-9,12,14H,2-3,5-7,10-11,13H2,1H3/b9-4+,12-8+
InChIKeyPRODXDPUFJMDES-FMQHCKNKSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.81
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-8-cyclohexyl-8-oxoocta-2,6-dienyl] methyl carbonate?
The IUPAC name of [(2E,6E)-8-cyclohexyl-8-oxoocta-2,6-dienyl] methyl carbonate (CID 134886282) is [(2E,6E)-8-cyclohexyl-8-oxoocta-2,6-dienyl] methyl carbonate.
What is the SMILES notation for [(2E,6E)-8-cyclohexyl-8-oxoocta-2,6-dienyl] methyl carbonate?
The canonical SMILES for [(2E,6E)-8-cyclohexyl-8-oxoocta-2,6-dienyl] methyl carbonate is COC(=O)OC/C=C/CC/C=C/C(=O)C1CCCCC1.
What is the InChIKey of [(2E,6E)-8-cyclohexyl-8-oxoocta-2,6-dienyl] methyl carbonate?
The InChIKey is PRODXDPUFJMDES-FMQHCKNKSA-N. The full InChI is InChI=1S/C16H24O4/c1-19-16(18)20-13-9-4-2-3-8-12-15(17)14-10-6-5-7-11-14/h4,8-9,12,14H,2-3,5-7,10-11,13H2,1H3/b9-4+,12-8+.
What are the key properties of [(2E,6E)-8-cyclohexyl-8-oxoocta-2,6-dienyl] methyl carbonate?
[(2E,6E)-8-cyclohexyl-8-oxoocta-2,6-dienyl] methyl carbonate has a molecular weight of 280.36 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-8-cyclohexyl-8-oxoocta-2,6-dienyl] methyl carbonate is sourced from PubChem (CID 134886282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).