3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C22H38O2Si — CID 134983111

IUPAC3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCCCCC(/C=C/C1=C2CCCC2CC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O2Si/c1-7-8-9-12-18(24-25(5,6)22(2,3)4)14-15-20-19-13-10-11-17(19)16-21(20)23/h14-15,17-18H,7-13,16H2,1-6H3/b15-14+
InChIKeyUQXHEVFGOVBJPU-CCEZHUSRSA-N
MW362.63 g/mol
LogP6.58
Rot. Bonds8

About 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one

3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 134983111) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID134983111
Molecular FormulaC22H38O2Si
Molecular Weight362.63 g/mol
Exact Mass362.26
IUPAC Name3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCCCCC(/C=C/C1=C2CCCC2CC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O2Si/c1-7-8-9-12-18(24-25(5,6)22(2,3)4)14-15-20-19-13-10-11-17(19)16-21(20)23/h14-15,17-18H,7-13,16H2,1-6H3/b15-14+
InChIKeyUQXHEVFGOVBJPU-CCEZHUSRSA-N
XLogP6.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.63
LogP ≤ 56.58
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'}

Analyze 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one with MolForge

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Related Compounds

tert-butyl-(1-iodooct-1-en-3-yloxy)-dimethylsilane
CID 53400857
(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptanal
CID 10490533
methyl (E,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethyl-3-oxocyclopenten-1-yl)undec-10-enoate
CID 56958097
4-[tert-butyl(dimethyl)silyl]oxyoct-2-enal
CID 71343055
2-[tert-butyl(dimethyl)silyl]oxytridecanal
CID 170917454
(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70579303
tert-butyl-dimethyl-[(3R)-1-tributylstannyloct-1-en-3-yl]oxysilane
CID 173153144
4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 70506808
tert-butyl-dimethyl-[(7E,9Z)-12-trimethylsilyldodeca-7,9-dien-11-yn-6-yl]oxysilane
CID 11024906
ditert-butyl (Z)-2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-prop-2-enylbut-2-enedioate
CID 132500002
ethyl (Z,4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 56641063
propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 159889572

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 134983111) is 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CCCCCC(/C=C/C1=C2CCCC2CC1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is UQXHEVFGOVBJPU-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-7-8-9-12-18(24-25(5,6)22(2,3)4)14-15-20-19-13-10-11-17(19)16-21(20)23/h14-15,17-18H,7-13,16H2,1-6H3/b15-14+.
What are the key properties of 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 362.63 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 134983111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).