1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde

C16H29BrO2Si — CID 134980506

IUPAC1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde
SMILESCC(C)[Si](OC1=CCC(Br)(C=O)CC1)(C(C)C)C(C)C
InChIInChI=1S/C16H29BrO2Si/c1-12(2)20(13(3)4,14(5)6)19-15-7-9-16(17,11-18)10-8-15/h7,11-14H,8-10H2,1-6H3
InChIKeyGAPQHPPNSDCFLO-UHFFFAOYSA-N
MW361.40 g/mol
LogP5.58
Rot. Bonds6

About 1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde

1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde (PubChem CID 134980506) has the molecular formula C16H29BrO2Si and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde
PubChem CID134980506
Molecular FormulaC16H29BrO2Si
Molecular Weight361.40 g/mol
Exact Mass360.11
IUPAC Name1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde
SMILESCC(C)[Si](OC1=CCC(Br)(C=O)CC1)(C(C)C)C(C)C
InChIInChI=1S/C16H29BrO2Si/c1-12(2)20(13(3)4,14(5)6)19-15-7-9-16(17,11-18)10-8-15/h7,11-14H,8-10H2,1-6H3
InChIKeyGAPQHPPNSDCFLO-UHFFFAOYSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde (CID 134980506) is 1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde is CC(C)[Si](OC1=CCC(Br)(C=O)CC1)(C(C)C)C(C)C.
What is the InChIKey of 1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde?
The InChIKey is GAPQHPPNSDCFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrO2Si/c1-12(2)20(13(3)4,14(5)6)19-15-7-9-16(17,11-18)10-8-15/h7,11-14H,8-10H2,1-6H3.
What are the key properties of 1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde?
1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde has a molecular weight of 361.40 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 134980506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).