methyl (2Z,4E)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-trimethylsilylpenta-2,4-dienoate

C18H30O2Si — CID 139263849

IUPACmethyl (2Z,4E)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-trimethylsilylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(/C=C/C1=C(C)CCCC1(C)C)[Si](C)(C)C
InChIInChI=1S/C18H30O2Si/c1-14-9-8-12-18(2,3)16(14)11-10-15(21(5,6)7)13-17(19)20-4/h10-11,13H,8-9,12H2,1-7H3/b11-10+,15-13-
InChIKeyRUXCQALWVYYTKO-JXIMYUQQSA-N
MW306.52 g/mol
LogP5.05
Rot. Bonds4

About methyl (2Z,4E)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-trimethylsilylpenta-2,4-dienoate

methyl (2Z,4E)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-trimethylsilylpenta-2,4-dienoate (PubChem CID 139263849) has the molecular formula C18H30O2Si and a molecular weight of 306.52 g/mol. Its IUPAC name is methyl (2Z,4E)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-trimethylsilylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-trimethylsilylpenta-2,4-dienoate
PubChem CID139263849
Molecular FormulaC18H30O2Si
Molecular Weight306.52 g/mol
Exact Mass306.20
IUPAC Namemethyl (2Z,4E)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-trimethylsilylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(/C=C/C1=C(C)CCCC1(C)C)[Si](C)(C)C
InChIInChI=1S/C18H30O2Si/c1-14-9-8-12-18(2,3)16(14)11-10-15(21(5,6)7)13-17(19)20-4/h10-11,13H,8-9,12H2,1-7H3/b11-10+,15-13-
InChIKeyRUXCQALWVYYTKO-JXIMYUQQSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-trimethylsilylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-trimethylsilylpenta-2,4-dienoate (CID 139263849) is methyl (2Z,4E)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-trimethylsilylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-trimethylsilylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-trimethylsilylpenta-2,4-dienoate is COC(=O)/C=C(/C=C/C1=C(C)CCCC1(C)C)[Si](C)(C)C.
What is the InChIKey of methyl (2Z,4E)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-trimethylsilylpenta-2,4-dienoate?
The InChIKey is RUXCQALWVYYTKO-JXIMYUQQSA-N. The full InChI is InChI=1S/C18H30O2Si/c1-14-9-8-12-18(2,3)16(14)11-10-15(21(5,6)7)13-17(19)20-4/h10-11,13H,8-9,12H2,1-7H3/b11-10+,15-13-.
What are the key properties of methyl (2Z,4E)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-trimethylsilylpenta-2,4-dienoate?
methyl (2Z,4E)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-trimethylsilylpenta-2,4-dienoate has a molecular weight of 306.52 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-5-(2,6,6-trimethylcyclohexen-1-yl)-3-trimethylsilylpenta-2,4-dienoate is sourced from PubChem (CID 139263849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).