(E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal

C17H32O4Si — CID 10892812

IUPAC(E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal
SMILESCO[C@@H]1C[C@H](/C=C(\C)C=O)CC[C@H]1OCOCC[Si](C)(C)C
InChIInChI=1S/C17H32O4Si/c1-14(12-18)10-15-6-7-16(17(11-15)19-2)21-13-20-8-9-22(3,4)5/h10,12,15-17H,6-9,11,13H2,1-5H3/b14-10+/t15-,16+,17+/m0/s1
InChIKeyDPMHHUPZVHRRHC-IJFIETPASA-N
MW328.52 g/mol
LogP3.64
Rot. Bonds9

About (E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal

(E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal (PubChem CID 10892812) has the molecular formula C17H32O4Si and a molecular weight of 328.52 g/mol. Its IUPAC name is (E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal
PubChem CID10892812
Molecular FormulaC17H32O4Si
Molecular Weight328.52 g/mol
Exact Mass328.21
IUPAC Name(E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal
SMILESCO[C@@H]1C[C@H](/C=C(\C)C=O)CC[C@H]1OCOCC[Si](C)(C)C
InChIInChI=1S/C17H32O4Si/c1-14(12-18)10-15-6-7-16(17(11-15)19-2)21-13-20-8-9-22(3,4)5/h10,12,15-17H,6-9,11,13H2,1-5H3/b14-10+/t15-,16+,17+/m0/s1
InChIKeyDPMHHUPZVHRRHC-IJFIETPASA-N
XLogP3.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal?
The IUPAC name of (E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal (CID 10892812) is (E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal?
The canonical SMILES for (E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal is CO[C@@H]1C[C@H](/C=C(\C)C=O)CC[C@H]1OCOCC[Si](C)(C)C.
What is the InChIKey of (E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal?
The InChIKey is DPMHHUPZVHRRHC-IJFIETPASA-N. The full InChI is InChI=1S/C17H32O4Si/c1-14(12-18)10-15-6-7-16(17(11-15)19-2)21-13-20-8-9-22(3,4)5/h10,12,15-17H,6-9,11,13H2,1-5H3/b14-10+/t15-,16+,17+/m0/s1.
What are the key properties of (E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal?
(E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal has a molecular weight of 328.52 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1R,3R,4R)-3-methoxy-4-(2-trimethylsilylethoxymethoxy)cyclohexyl]-2-methylprop-2-enal is sourced from PubChem (CID 10892812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).