(4Z,6E)-7-[1-hydroxy-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-yl]-5-methylhepta-4,6-dienal

C25H44O4Si — CID 10765399

IUPAC(4Z,6E)-7-[1-hydroxy-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-yl]-5-methylhepta-4,6-dienal
SMILESCC1=C(CCOCOCC[Si](C)(C)C)C(C)(C)C(O)(/C=C/C(C)=C\CCC=O)CC1
InChIInChI=1S/C25H44O4Si/c1-21(10-8-9-16-26)11-14-25(27)15-12-22(2)23(24(25,3)4)13-17-28-20-29-18-19-30(5,6)7/h10-11,14,16,27H,8-9,12-13,15,17-20H2,1-7H3/b14-11+,21-10-
InChIKeyWMSCXBJJMMYXBL-GDGWEHBPSA-N
MW436.71 g/mol
LogP6.05
Rot. Bonds13

About (4Z,6E)-7-[1-hydroxy-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-yl]-5-methylhepta-4,6-dienal

(4Z,6E)-7-[1-hydroxy-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-yl]-5-methylhepta-4,6-dienal (PubChem CID 10765399) has the molecular formula C25H44O4Si and a molecular weight of 436.71 g/mol. Its IUPAC name is (4Z,6E)-7-[1-hydroxy-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-yl]-5-methylhepta-4,6-dienal.

Molecular Properties

Compound Name(4Z,6E)-7-[1-hydroxy-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-yl]-5-methylhepta-4,6-dienal
PubChem CID10765399
Molecular FormulaC25H44O4Si
Molecular Weight436.71 g/mol
Exact Mass436.30
IUPAC Name(4Z,6E)-7-[1-hydroxy-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-yl]-5-methylhepta-4,6-dienal
SMILESCC1=C(CCOCOCC[Si](C)(C)C)C(C)(C)C(O)(/C=C/C(C)=C\CCC=O)CC1
InChIInChI=1S/C25H44O4Si/c1-21(10-8-9-16-26)11-14-25(27)15-12-22(2)23(24(25,3)4)13-17-28-20-29-18-19-30(5,6)7/h10-11,14,16,27H,8-9,12-13,15,17-20H2,1-7H3/b14-11+,21-10-
InChIKeyWMSCXBJJMMYXBL-GDGWEHBPSA-N
XLogP6.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 56.05
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-7-[1-hydroxy-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-yl]-5-methylhepta-4,6-dienal?
The IUPAC name of (4Z,6E)-7-[1-hydroxy-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-yl]-5-methylhepta-4,6-dienal (CID 10765399) is (4Z,6E)-7-[1-hydroxy-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-yl]-5-methylhepta-4,6-dienal.
What is the SMILES notation for (4Z,6E)-7-[1-hydroxy-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-yl]-5-methylhepta-4,6-dienal?
The canonical SMILES for (4Z,6E)-7-[1-hydroxy-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-yl]-5-methylhepta-4,6-dienal is CC1=C(CCOCOCC[Si](C)(C)C)C(C)(C)C(O)(/C=C/C(C)=C\CCC=O)CC1.
What is the InChIKey of (4Z,6E)-7-[1-hydroxy-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-yl]-5-methylhepta-4,6-dienal?
The InChIKey is WMSCXBJJMMYXBL-GDGWEHBPSA-N. The full InChI is InChI=1S/C25H44O4Si/c1-21(10-8-9-16-26)11-14-25(27)15-12-22(2)23(24(25,3)4)13-17-28-20-29-18-19-30(5,6)7/h10-11,14,16,27H,8-9,12-13,15,17-20H2,1-7H3/b14-11+,21-10-.
What are the key properties of (4Z,6E)-7-[1-hydroxy-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-yl]-5-methylhepta-4,6-dienal?
(4Z,6E)-7-[1-hydroxy-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-yl]-5-methylhepta-4,6-dienal has a molecular weight of 436.71 g/mol, XLogP of 6.05, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-7-[1-hydroxy-2,2,4-trimethyl-3-[2-(2-trimethylsilylethoxymethoxy)ethyl]cyclohex-3-en-1-yl]-5-methylhepta-4,6-dienal is sourced from PubChem (CID 10765399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).