4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)-3-prop-2-enylcyclopentan-1-one

C18H34O3Si — CID 21296234

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)-3-prop-2-enylcyclopentan-1-one
SMILESC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1C(O)CCC
InChIInChI=1S/C18H34O3Si/c1-8-10-13-16(21-22(6,7)18(3,4)5)12-15(20)17(13)14(19)11-9-2/h8,13-14,16-17,19H,1,9-12H2,2-7H3
InChIKeySAURQQIRASEKMS-UHFFFAOYSA-N
MW326.55 g/mol
LogP4.32
Rot. Bonds7

About 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)-3-prop-2-enylcyclopentan-1-one

4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)-3-prop-2-enylcyclopentan-1-one (PubChem CID 21296234) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)-3-prop-2-enylcyclopentan-1-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)-3-prop-2-enylcyclopentan-1-one
PubChem CID21296234
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)-3-prop-2-enylcyclopentan-1-one
SMILESC=CCC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1C(O)CCC
InChIInChI=1S/C18H34O3Si/c1-8-10-13-16(21-22(6,7)18(3,4)5)12-15(20)17(13)14(19)11-9-2/h8,13-14,16-17,19H,1,9-12H2,2-7H3
InChIKeySAURQQIRASEKMS-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate
CID 5469501
2-(Cyclohexyl(hydroxy)methyl)-3-(4-((triisopropylsilyl)oxy)-1-butenyl)cyclopentanone
CID 5469502
cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one
CID 25112424
(3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one
CID 25112425
cis-(2S,3S)-2-[(1S,2R)-1-hydroxy-2-propan-2-ylpent-4-enyl]-3-(3-trimethylsilylprop-1-en-2-yl)cyclopentan-1-one
CID 102523294
(2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 134870748
(2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one
CID 134948846
methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-4-methyl-4-trimethylsilyloxy-oct-1-enyl]-5-oxo-cyclopentyl]-7-hydroxy-heptanoate
CID 6477559
(2R,4S,5R,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8-tetramethylnon-8-en-3-one
CID 11221580
trans-(2S,3R)-2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one
CID 101674803
cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one
CID 11164481
2-(1-Hydroxy-7-keto-8-oxanonyl)-3-[3-(t-butyldimethylsilyloxy)-1-trans-octenyl]-4-(t-butyldimethylsilyloxy)cyclopentanone
CID 12838026

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)-3-prop-2-enylcyclopentan-1-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)-3-prop-2-enylcyclopentan-1-one (CID 21296234) is 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)-3-prop-2-enylcyclopentan-1-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)-3-prop-2-enylcyclopentan-1-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)-3-prop-2-enylcyclopentan-1-one is C=CCC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1C(O)CCC.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)-3-prop-2-enylcyclopentan-1-one?
The InChIKey is SAURQQIRASEKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-8-10-13-16(21-22(6,7)18(3,4)5)12-15(20)17(13)14(19)11-9-2/h8,13-14,16-17,19H,1,9-12H2,2-7H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)-3-prop-2-enylcyclopentan-1-one?
4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)-3-prop-2-enylcyclopentan-1-one has a molecular weight of 326.55 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)-3-prop-2-enylcyclopentan-1-one is sourced from PubChem (CID 21296234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).