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

C21H36O2Si — CID 155765645

IUPAC(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyheptylidene]-4-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@H]1C=CC(=O)/C1=C/C[C@H](CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-8-10-12-18(23-24(6,7)21(3,4)5)14-15-19-17(11-9-2)13-16-20(19)22/h9,13,15-18H,2,8,10-12,14H2,1,3-7H3/b19-15+/t17-,18-/m0/s1
InChIKeyYYFKLAXGOAHFJS-YIVOYZHKSA-N
MW348.60 g/mol
LogP6.21
Rot. Bonds9

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

(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyheptylidene]-4-prop-2-enylcyclopent-2-en-1-one (PubChem CID 155765645) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyheptylidene]-4-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyheptylidene]-4-prop-2-enylcyclopent-2-en-1-one
PubChem CID155765645
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyheptylidene]-4-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@H]1C=CC(=O)/C1=C/C[C@H](CCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O2Si/c1-8-10-12-18(23-24(6,7)21(3,4)5)14-15-19-17(11-9-2)13-16-20(19)22/h9,13,15-18H,2,8,10-12,14H2,1,3-7H3/b19-15+/t17-,18-/m0/s1
InChIKeyYYFKLAXGOAHFJS-YIVOYZHKSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one
CID 138963804
(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one
CID 138963805
(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one
CID 138976506
(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal
CID 140749989
(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one
CID 140749999
4-[[Tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-methylidene-3-propan-2-ylcyclopent-2-en-1-one
CID 10334655
(4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one
CID 11581069
(2S,3E,6S)-2,6-dimethyl-1-tri(propan-2-yl)silyloxydeca-3,9-dien-5-one
CID 12164694
(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclopent-2-en-1-one
CID 12169197
(2Z,6E,8S)-10-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 13073165
(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienal
CID 24886641
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347

Frequently Asked Questions

What is the IUPAC name of (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyheptylidene]-4-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyheptylidene]-4-prop-2-enylcyclopent-2-en-1-one (CID 155765645) is (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyheptylidene]-4-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyheptylidene]-4-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyheptylidene]-4-prop-2-enylcyclopent-2-en-1-one is C=CC[C@H]1C=CC(=O)/C1=C/C[C@H](CCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyheptylidene]-4-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is YYFKLAXGOAHFJS-YIVOYZHKSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-8-10-12-18(23-24(6,7)21(3,4)5)14-15-19-17(11-9-2)13-16-20(19)22/h9,13,15-18H,2,8,10-12,14H2,1,3-7H3/b19-15+/t17-,18-/m0/s1.
What are the key properties of (4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyheptylidene]-4-prop-2-enylcyclopent-2-en-1-one?
(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyheptylidene]-4-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 348.60 g/mol, XLogP of 6.21, 9 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]oxyheptylidene]-4-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 155765645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).