butyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate

C27H50O3Si — CID 138965235

IUPACbutyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate
SMILESCCCCOC(=O)/C=C/C=C(\C)CC(O[Si](C(C)C)(C(C)C)C(C)C)C1CCCCC1
InChIInChI=1S/C27H50O3Si/c1-9-10-19-29-27(28)18-14-15-24(8)20-26(25-16-12-11-13-17-25)30-31(21(2)3,22(4)5)23(6)7/h14-15,18,21-23,25-26H,9-13,16-17,19-20H2,1-8H3/b18-14+,24-15+
InChIKeyNBTRDIQCCYCRSZ-FNCHSGSASA-N
MW450.78 g/mol
LogP8.36
Rot. Bonds13

About butyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate

butyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate (PubChem CID 138965235) has the molecular formula C27H50O3Si and a molecular weight of 450.78 g/mol. Its IUPAC name is butyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate.

Molecular Properties

Compound Namebutyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate
PubChem CID138965235
Molecular FormulaC27H50O3Si
Molecular Weight450.78 g/mol
Exact Mass450.35
IUPAC Namebutyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate
SMILESCCCCOC(=O)/C=C/C=C(\C)CC(O[Si](C(C)C)(C(C)C)C(C)C)C1CCCCC1
InChIInChI=1S/C27H50O3Si/c1-9-10-19-29-27(28)18-14-15-24(8)20-26(25-16-12-11-13-17-25)30-31(21(2)3,22(4)5)23(6)7/h14-15,18,21-23,25-26H,9-13,16-17,19-20H2,1-8H3/b18-14+,24-15+
InChIKeyNBTRDIQCCYCRSZ-FNCHSGSASA-N
XLogP8.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.78
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate?
The IUPAC name of butyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate (CID 138965235) is butyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate.
What is the SMILES notation for butyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate?
The canonical SMILES for butyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate is CCCCOC(=O)/C=C/C=C(\C)CC(O[Si](C(C)C)(C(C)C)C(C)C)C1CCCCC1.
What is the InChIKey of butyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate?
The InChIKey is NBTRDIQCCYCRSZ-FNCHSGSASA-N. The full InChI is InChI=1S/C27H50O3Si/c1-9-10-19-29-27(28)18-14-15-24(8)20-26(25-16-12-11-13-17-25)30-31(21(2)3,22(4)5)23(6)7/h14-15,18,21-23,25-26H,9-13,16-17,19-20H2,1-8H3/b18-14+,24-15+.
What are the key properties of butyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate?
butyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate has a molecular weight of 450.78 g/mol, XLogP of 8.36, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate is sourced from PubChem (CID 138965235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).