4-[tert-butyl(dimethyl)silyl]oxy-5-(6-methylidenecyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-one

C18H26O2Si — CID 70003441

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-5-(6-methylidenecyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-one
SMILESC=C1CC=CC=C1C1C(=O)C=CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H26O2Si/c1-13-9-7-8-10-14(13)17-15(19)11-12-16(17)20-21(5,6)18(2,3)4/h7-8,10-12,16-17H,1,9H2,2-6H3
InChIKeyPKOKNNHCTMBFMG-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.57
Rot. Bonds3

About 4-[tert-butyl(dimethyl)silyl]oxy-5-(6-methylidenecyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-one

4-[tert-butyl(dimethyl)silyl]oxy-5-(6-methylidenecyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-one (PubChem CID 70003441) has the molecular formula C18H26O2Si and a molecular weight of 302.49 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-5-(6-methylidenecyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-5-(6-methylidenecyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-one
PubChem CID70003441
Molecular FormulaC18H26O2Si
Molecular Weight302.49 g/mol
Exact Mass302.17
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-5-(6-methylidenecyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-one
SMILESC=C1CC=CC=C1C1C(=O)C=CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H26O2Si/c1-13-9-7-8-10-14(13)17-15(19)11-12-16(17)20-21(5,6)18(2,3)4/h7-8,10-12,16-17H,1,9H2,2-6H3
InChIKeyPKOKNNHCTMBFMG-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-5-(6-methylidenecyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-5-(6-methylidenecyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-one (CID 70003441) is 4-[tert-butyl(dimethyl)silyl]oxy-5-(6-methylidenecyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-5-(6-methylidenecyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-5-(6-methylidenecyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-one is C=C1CC=CC=C1C1C(=O)C=CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-5-(6-methylidenecyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-one?
The InChIKey is PKOKNNHCTMBFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2Si/c1-13-9-7-8-10-14(13)17-15(19)11-12-16(17)20-21(5,6)18(2,3)4/h7-8,10-12,16-17H,1,9H2,2-6H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-5-(6-methylidenecyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-one?
4-[tert-butyl(dimethyl)silyl]oxy-5-(6-methylidenecyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-one has a molecular weight of 302.49 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-5-(6-methylidenecyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-one is sourced from PubChem (CID 70003441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).