methyl (5E,7E)-8-cyclohexyl-7-methylocta-5,7-dienoate

C16H26O2 — CID 11492545

IUPACmethyl (5E,7E)-8-cyclohexyl-7-methylocta-5,7-dienoate
SMILESCOC(=O)CCC/C=C/C(C)=C/C1CCCCC1
InChIInChI=1S/C16H26O2/c1-14(13-15-10-6-4-7-11-15)9-5-3-8-12-16(17)18-2/h5,9,13,15H,3-4,6-8,10-12H2,1-2H3/b9-5+,14-13+
InChIKeyIQMDLVQVGNNVPY-ZRKUIFQGSA-N
MW250.38 g/mol
LogP4.41
Rot. Bonds6

About methyl (5E,7E)-8-cyclohexyl-7-methylocta-5,7-dienoate

methyl (5E,7E)-8-cyclohexyl-7-methylocta-5,7-dienoate (PubChem CID 11492545) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is methyl (5E,7E)-8-cyclohexyl-7-methylocta-5,7-dienoate.

Molecular Properties

Compound Namemethyl (5E,7E)-8-cyclohexyl-7-methylocta-5,7-dienoate
PubChem CID11492545
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namemethyl (5E,7E)-8-cyclohexyl-7-methylocta-5,7-dienoate
SMILESCOC(=O)CCC/C=C/C(C)=C/C1CCCCC1
InChIInChI=1S/C16H26O2/c1-14(13-15-10-6-4-7-11-15)9-5-3-8-12-16(17)18-2/h5,9,13,15H,3-4,6-8,10-12H2,1-2H3/b9-5+,14-13+
InChIKeyIQMDLVQVGNNVPY-ZRKUIFQGSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5E,7E)-8-cyclohexyl-7-methylocta-5,7-dienoate?
The IUPAC name of methyl (5E,7E)-8-cyclohexyl-7-methylocta-5,7-dienoate (CID 11492545) is methyl (5E,7E)-8-cyclohexyl-7-methylocta-5,7-dienoate.
What is the SMILES notation for methyl (5E,7E)-8-cyclohexyl-7-methylocta-5,7-dienoate?
The canonical SMILES for methyl (5E,7E)-8-cyclohexyl-7-methylocta-5,7-dienoate is COC(=O)CCC/C=C/C(C)=C/C1CCCCC1.
What is the InChIKey of methyl (5E,7E)-8-cyclohexyl-7-methylocta-5,7-dienoate?
The InChIKey is IQMDLVQVGNNVPY-ZRKUIFQGSA-N. The full InChI is InChI=1S/C16H26O2/c1-14(13-15-10-6-4-7-11-15)9-5-3-8-12-16(17)18-2/h5,9,13,15H,3-4,6-8,10-12H2,1-2H3/b9-5+,14-13+.
What are the key properties of methyl (5E,7E)-8-cyclohexyl-7-methylocta-5,7-dienoate?
methyl (5E,7E)-8-cyclohexyl-7-methylocta-5,7-dienoate has a molecular weight of 250.38 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,7E)-8-cyclohexyl-7-methylocta-5,7-dienoate is sourced from PubChem (CID 11492545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).