octan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one

C29H50O7Si — CID 158698182

IUPACoctan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one
SMILESCCCCCC(CC)OC(=O)C(=Cc1ccccc1)OC.COC(CCCCCCC(=O)[SiH3])(OC)OC
InChIInChI=1S/C18H26O3.C11H24O4Si/c1-4-6-8-13-16(5-2)21-18(19)17(20-3)14-15-11-9-7-10-12-15;1-13-11(14-2,15-3)9-7-5-4-6-8-10(12)16/h7,9-12,14,16H,4-6,8,13H2,1-3H3;4-9H2,1-3,16H3
InChIKeyIHEZLPWYCYHVJS-UHFFFAOYSA-N
MW538.80 g/mol
LogP5.39
Rot. Bonds19

About octan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one

octan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one (PubChem CID 158698182) has the molecular formula C29H50O7Si and a molecular weight of 538.80 g/mol. Its IUPAC name is octan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one.

Molecular Properties

Compound Nameoctan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one
PubChem CID158698182
Molecular FormulaC29H50O7Si
Molecular Weight538.80 g/mol
Exact Mass538.33
IUPAC Nameoctan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one
SMILESCCCCCC(CC)OC(=O)C(=Cc1ccccc1)OC.COC(CCCCCCC(=O)[SiH3])(OC)OC
InChIInChI=1S/C18H26O3.C11H24O4Si/c1-4-6-8-13-16(5-2)21-18(19)17(20-3)14-15-11-9-7-10-12-15;1-13-11(14-2,15-3)9-7-5-4-6-8-10(12)16/h7,9-12,14,16H,4-6,8,13H2,1-3H3;4-9H2,1-3,16H3
InChIKeyIHEZLPWYCYHVJS-UHFFFAOYSA-N
XLogP5.39
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.80
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octan-3-yl 2-methyl-3-phenylprop-2-enoate
CID 141377253
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CID 139785086
decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
methyl 2-methylprop-2-enoate;octan-3-yl 2-methylidene-4-phenylbut-3-enoate
CID 88695550
zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
CID 158496796
2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
CID 162017685
2-methoxy-N-octyl-3-phenylprop-2-enamide
CID 69178102
octan-3-yl 3-phenylprop-2-eneperoxoate
CID 175064819
octan-3-yl benzoate
CID 12820016
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
[18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate
CID 124560217
benzyl 12-methoxyoctadecanoate
CID 174381311

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one?
The IUPAC name of octan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one (CID 158698182) is octan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one.
What is the SMILES notation for octan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one?
The canonical SMILES for octan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one is CCCCCC(CC)OC(=O)C(=Cc1ccccc1)OC.COC(CCCCCCC(=O)[SiH3])(OC)OC.
What is the InChIKey of octan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one?
The InChIKey is IHEZLPWYCYHVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3.C11H24O4Si/c1-4-6-8-13-16(5-2)21-18(19)17(20-3)14-15-11-9-7-10-12-15;1-13-11(14-2,15-3)9-7-5-4-6-8-10(12)16/h7,9-12,14,16H,4-6,8,13H2,1-3H3;4-9H2,1-3,16H3.
What are the key properties of octan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one?
octan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one has a molecular weight of 538.80 g/mol, XLogP of 5.39, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2-methoxy-3-phenylprop-2-enoate;8,8,8-trimethoxy-1-silyloctan-1-one is sourced from PubChem (CID 158698182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).