[(2E,7Z)-9-cyclohexyl-9-oxonona-2,7-dienyl] methyl carbonate

C17H26O4 — CID 134886329

IUPAC[(2E,7Z)-9-cyclohexyl-9-oxonona-2,7-dienyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CCC/C=C\C(=O)C1CCCCC1
InChIInChI=1S/C17H26O4/c1-20-17(19)21-14-10-5-3-2-4-9-13-16(18)15-11-7-6-8-12-15/h5,9-10,13,15H,2-4,6-8,11-12,14H2,1H3/b10-5+,13-9-
InChIKeyOIPGUJHDPQLFKZ-ZNLVGOBOSA-N
MW294.39 g/mol
LogP4.20
Rot. Bonds8

About [(2E,7Z)-9-cyclohexyl-9-oxonona-2,7-dienyl] methyl carbonate

[(2E,7Z)-9-cyclohexyl-9-oxonona-2,7-dienyl] methyl carbonate (PubChem CID 134886329) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(2E,7Z)-9-cyclohexyl-9-oxonona-2,7-dienyl] methyl carbonate.

Molecular Properties

Compound Name[(2E,7Z)-9-cyclohexyl-9-oxonona-2,7-dienyl] methyl carbonate
PubChem CID134886329
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[(2E,7Z)-9-cyclohexyl-9-oxonona-2,7-dienyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CCC/C=C\C(=O)C1CCCCC1
InChIInChI=1S/C17H26O4/c1-20-17(19)21-14-10-5-3-2-4-9-13-16(18)15-11-7-6-8-12-15/h5,9-10,13,15H,2-4,6-8,11-12,14H2,1H3/b10-5+,13-9-
InChIKeyOIPGUJHDPQLFKZ-ZNLVGOBOSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.20
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,7Z)-9-cyclohexyl-9-oxonona-2,7-dienyl] methyl carbonate?
The IUPAC name of [(2E,7Z)-9-cyclohexyl-9-oxonona-2,7-dienyl] methyl carbonate (CID 134886329) is [(2E,7Z)-9-cyclohexyl-9-oxonona-2,7-dienyl] methyl carbonate.
What is the SMILES notation for [(2E,7Z)-9-cyclohexyl-9-oxonona-2,7-dienyl] methyl carbonate?
The canonical SMILES for [(2E,7Z)-9-cyclohexyl-9-oxonona-2,7-dienyl] methyl carbonate is COC(=O)OC/C=C/CCC/C=C\C(=O)C1CCCCC1.
What is the InChIKey of [(2E,7Z)-9-cyclohexyl-9-oxonona-2,7-dienyl] methyl carbonate?
The InChIKey is OIPGUJHDPQLFKZ-ZNLVGOBOSA-N. The full InChI is InChI=1S/C17H26O4/c1-20-17(19)21-14-10-5-3-2-4-9-13-16(18)15-11-7-6-8-12-15/h5,9-10,13,15H,2-4,6-8,11-12,14H2,1H3/b10-5+,13-9-.
What are the key properties of [(2E,7Z)-9-cyclohexyl-9-oxonona-2,7-dienyl] methyl carbonate?
[(2E,7Z)-9-cyclohexyl-9-oxonona-2,7-dienyl] methyl carbonate has a molecular weight of 294.39 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,7Z)-9-cyclohexyl-9-oxonona-2,7-dienyl] methyl carbonate is sourced from PubChem (CID 134886329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).