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

C21H35BrO4Si — CID 101141683

IUPAC4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhept-6-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CCCCCC(O[Si](C)(C)C(C)(C)C)C1=CC(Br)=CC(OC)(OC)C1=O
InChIInChI=1S/C21H35BrO4Si/c1-9-10-11-12-13-18(26-27(7,8)20(2,3)4)17-14-16(22)15-21(24-5,25-6)19(17)23/h9,14-15,18H,1,10-13H2,2-8H3
InChIKeyUUZGASUBBJCVEJ-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.90
Rot. Bonds10

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

4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhept-6-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 101141683) has the molecular formula C21H35BrO4Si and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhept-6-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhept-6-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID101141683
Molecular FormulaC21H35BrO4Si
Molecular Weight459.50 g/mol
Exact Mass458.15
IUPAC Name4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhept-6-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CCCCCC(O[Si](C)(C)C(C)(C)C)C1=CC(Br)=CC(OC)(OC)C1=O
InChIInChI=1S/C21H35BrO4Si/c1-9-10-11-12-13-18(26-27(7,8)20(2,3)4)17-14-16(22)15-21(24-5,25-6)19(17)23/h9,14-15,18H,1,10-13H2,2-8H3
InChIKeyUUZGASUBBJCVEJ-UHFFFAOYSA-N
XLogP5.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.90
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]oxyhept-6-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhept-6-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 101141683) is 4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhept-6-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhept-6-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhept-6-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one is C=CCCCCC(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]oxyhept-6-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is UUZGASUBBJCVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35BrO4Si/c1-9-10-11-12-13-18(26-27(7,8)20(2,3)4)17-14-16(22)15-21(24-5,25-6)19(17)23/h9,14-15,18H,1,10-13H2,2-8H3.
What are the key properties of 4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhept-6-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one?
4-bromo-2-[1-[tert-butyl(dimethyl)silyl]oxyhept-6-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 459.50 g/mol, XLogP of 5.90, 10 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]oxyhept-6-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101141683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).