(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one

C22H38O2Si — CID 138976506

IUPAC(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@H]1C=CC(=O)/C1=C/C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O2Si/c1-8-10-11-13-19(24-25(6,7)22(3,4)5)15-16-20-18(12-9-2)14-17-21(20)23/h9,14,16-19H,2,8,10-13,15H2,1,3-7H3/b20-16+/t18-,19-/m0/s1
InChIKeyVDHOICCXOSSCAE-SLHNYDINSA-N
MW362.63 g/mol
LogP6.60
Rot. Bonds10

About (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one

(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one (PubChem CID 138976506) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one
PubChem CID138976506
Molecular FormulaC22H38O2Si
Molecular Weight362.63 g/mol
Exact Mass362.26
IUPAC Name(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@H]1C=CC(=O)/C1=C/C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O2Si/c1-8-10-11-13-19(24-25(6,7)22(3,4)5)15-16-20-18(12-9-2)14-17-21(20)23/h9,14,16-19H,2,8,10-13,15H2,1,3-7H3/b20-16+/t18-,19-/m0/s1
InChIKeyVDHOICCXOSSCAE-SLHNYDINSA-N
XLogP6.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.63
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one (CID 138976506) is (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one is C=CC[C@H]1C=CC(=O)/C1=C/C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is VDHOICCXOSSCAE-SLHNYDINSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-8-10-11-13-19(24-25(6,7)22(3,4)5)15-16-20-18(12-9-2)14-17-21(20)23/h9,14,16-19H,2,8,10-13,15H2,1,3-7H3/b20-16+/t18-,19-/m0/s1.
What are the key properties of (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one?
(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 362.63 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 138976506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).