4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one

C20H33BrO4Si — CID 101141682

IUPAC4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CCCCC(O[Si](C)(C)C(C)(C)C)C1=CC(Br)=CC(OC)(OC)C1=O
InChIInChI=1S/C20H33BrO4Si/c1-9-10-11-12-17(25-26(7,8)19(2,3)4)16-13-15(21)14-20(23-5,24-6)18(16)22/h9,13-14,17H,1,10-12H2,2-8H3
InChIKeyQYMMLVYMKXLRBQ-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.51
Rot. Bonds9

About 4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one

4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 101141682) has the molecular formula C20H33BrO4Si and a molecular weight of 445.47 g/mol. Its IUPAC name is 4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID101141682
Molecular FormulaC20H33BrO4Si
Molecular Weight445.47 g/mol
Exact Mass444.13
IUPAC Name4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CCCCC(O[Si](C)(C)C(C)(C)C)C1=CC(Br)=CC(OC)(OC)C1=O
InChIInChI=1S/C20H33BrO4Si/c1-9-10-11-12-17(25-26(7,8)19(2,3)4)16-13-15(21)14-20(23-5,24-6)18(16)22/h9,13-14,17H,1,10-12H2,2-8H3
InChIKeyQYMMLVYMKXLRBQ-UHFFFAOYSA-N
XLogP5.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 101141682) is 4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one is C=CCCCC(O[Si](C)(C)C(C)(C)C)C1=CC(Br)=CC(OC)(OC)C1=O.
What is the InChIKey of 4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is QYMMLVYMKXLRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BrO4Si/c1-9-10-11-12-17(25-26(7,8)19(2,3)4)16-13-15(21)14-20(23-5,24-6)18(16)22/h9,13-14,17H,1,10-12H2,2-8H3.
What are the key properties of 4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one?
4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 445.47 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101141682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).