6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde

C21H38O3Si — CID 85114857

IUPAC6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde
SMILESCCCCCCCC1=C(C=O)C(C=O)C(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C21H38O3Si/c1-7-8-9-10-11-12-17-13-14-20(19(16-23)18(17)15-22)24-25(5,6)21(2,3)4/h15-16,19-20H,7-14H2,1-6H3
InChIKeyLGVBPVPUJWXCPH-UHFFFAOYSA-N
MW366.62 g/mol
LogP5.84
Rot. Bonds10

About 6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde

6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde (PubChem CID 85114857) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde
PubChem CID85114857
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde
SMILESCCCCCCCC1=C(C=O)C(C=O)C(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C21H38O3Si/c1-7-8-9-10-11-12-17-13-14-20(19(16-23)18(17)15-22)24-25(5,6)21(2,3)4/h15-16,19-20H,7-14H2,1-6H3
InChIKeyLGVBPVPUJWXCPH-UHFFFAOYSA-N
XLogP5.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde (CID 85114857) is 6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde is CCCCCCCC1=C(C=O)C(C=O)C(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde?
The InChIKey is LGVBPVPUJWXCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-7-8-9-10-11-12-17-13-14-20(19(16-23)18(17)15-22)24-25(5,6)21(2,3)4/h15-16,19-20H,7-14H2,1-6H3.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde?
6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde has a molecular weight of 366.62 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde is sourced from PubChem (CID 85114857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).