2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one

C19H30O2Si — CID 12002652

IUPAC2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one
SMILESC=C1CC2(C=CC(=O)CC2)CC1/C=C/O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H30O2Si/c1-15-13-19(10-7-17(20)8-11-19)14-16(15)9-12-21-22(5,6)18(2,3)4/h7,9-10,12,16H,1,8,11,13-14H2,2-6H3/b12-9+
InChIKeyRHKJDUZVRYMFQQ-FMIVXFBMSA-N
MW318.53 g/mol
LogP5.39
Rot. Bonds3

About 2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one

2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one (PubChem CID 12002652) has the molecular formula C19H30O2Si and a molecular weight of 318.53 g/mol. Its IUPAC name is 2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one.

Molecular Properties

Compound Name2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one
PubChem CID12002652
Molecular FormulaC19H30O2Si
Molecular Weight318.53 g/mol
Exact Mass318.20
IUPAC Name2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one
SMILESC=C1CC2(C=CC(=O)CC2)CC1/C=C/O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H30O2Si/c1-15-13-19(10-7-17(20)8-11-19)14-16(15)9-12-21-22(5,6)18(2,3)4/h7,9-10,12,16H,1,8,11,13-14H2,2-6H3/b12-9+
InChIKeyRHKJDUZVRYMFQQ-FMIVXFBMSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one?
The IUPAC name of 2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one (CID 12002652) is 2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one.
What is the SMILES notation for 2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one?
The canonical SMILES for 2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one is C=C1CC2(C=CC(=O)CC2)CC1/C=C/O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one?
The InChIKey is RHKJDUZVRYMFQQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H30O2Si/c1-15-13-19(10-7-17(20)8-11-19)14-16(15)9-12-21-22(5,6)18(2,3)4/h7,9-10,12,16H,1,8,11,13-14H2,2-6H3/b12-9+.
What are the key properties of 2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one?
2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one has a molecular weight of 318.53 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-3-methylidenespiro[4.5]dec-9-en-8-one is sourced from PubChem (CID 12002652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).