(E)-1-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]cyclohexen-1-yl]non-2-en-1-one

C25H46O3Si — CID 10598346

IUPAC(E)-1-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]cyclohexen-1-yl]non-2-en-1-one
SMILESCCCCCC/C=C/C(=O)C1=C(CC[C@H](O)CO[Si](C)(C)C(C)(C)C)CCCC1
InChIInChI=1S/C25H46O3Si/c1-7-8-9-10-11-12-17-24(27)23-16-14-13-15-21(23)18-19-22(26)20-28-29(5,6)25(2,3)4/h12,17,22,26H,7-11,13-16,18-20H2,1-6H3/b17-12+/t22-/m0/s1
InChIKeyTUEYUCHYIRXTRY-PFSBYRDKSA-N
MW422.73 g/mol
LogP7.12
Rot. Bonds13

About (E)-1-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]cyclohexen-1-yl]non-2-en-1-one

(E)-1-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]cyclohexen-1-yl]non-2-en-1-one (PubChem CID 10598346) has the molecular formula C25H46O3Si and a molecular weight of 422.73 g/mol. Its IUPAC name is (E)-1-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]cyclohexen-1-yl]non-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]cyclohexen-1-yl]non-2-en-1-one
PubChem CID10598346
Molecular FormulaC25H46O3Si
Molecular Weight422.73 g/mol
Exact Mass422.32
IUPAC Name(E)-1-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]cyclohexen-1-yl]non-2-en-1-one
SMILESCCCCCC/C=C/C(=O)C1=C(CC[C@H](O)CO[Si](C)(C)C(C)(C)C)CCCC1
InChIInChI=1S/C25H46O3Si/c1-7-8-9-10-11-12-17-24(27)23-16-14-13-15-21(23)18-19-22(26)20-28-29(5,6)25(2,3)4/h12,17,22,26H,7-11,13-16,18-20H2,1-6H3/b17-12+/t22-/m0/s1
InChIKeyTUEYUCHYIRXTRY-PFSBYRDKSA-N
XLogP7.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.73
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2S)-1,2-dihydroxydocos-8-en-10-one
CID 56945328
2-[(E,1S)-1-hydroxy-4-methyl-6-trimethylsilylhex-4-enyl]cyclohex-2-en-1-one
CID 24867797
(E,5R,11S)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4-oxododec-2-enal
CID 71514606
6-(4,7-Hydroxy-heptyl) quinone
CID 129835575
(Z,5R,11S)-5-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4-oxododec-2-enal
CID 138979141
(E)-1-[2-[(3S)-3,4-dihydroxybutyl]cyclohexen-1-yl]non-2-en-1-one
CID 10757219
(5E)-21-hydroxy-2-methyltritetraconta-1,5-dien-7-one
CID 101041118
4-[Tert-butyl(dimethyl)silyl]oxy-3-(7-hydroxyheptyl)cyclopent-2-en-1-one
CID 20513649
2-(22-Hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione
CID 70401552
2-(20-Hydroxyicosyl)cyclohexa-2,5-diene-1,4-dione
CID 70402424
2-(18-Hydroxyoctadecyl)cyclohexa-2,5-diene-1,4-dione
CID 70402715
(4R)-2-[7-[tert-butyl(dimethyl)silyl]oxyheptyl]-4-hydroxycyclopent-2-en-1-one
CID 139675794

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]cyclohexen-1-yl]non-2-en-1-one?
The IUPAC name of (E)-1-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]cyclohexen-1-yl]non-2-en-1-one (CID 10598346) is (E)-1-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]cyclohexen-1-yl]non-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]cyclohexen-1-yl]non-2-en-1-one?
The canonical SMILES for (E)-1-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]cyclohexen-1-yl]non-2-en-1-one is CCCCCC/C=C/C(=O)C1=C(CC[C@H](O)CO[Si](C)(C)C(C)(C)C)CCCC1.
What is the InChIKey of (E)-1-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]cyclohexen-1-yl]non-2-en-1-one?
The InChIKey is TUEYUCHYIRXTRY-PFSBYRDKSA-N. The full InChI is InChI=1S/C25H46O3Si/c1-7-8-9-10-11-12-17-24(27)23-16-14-13-15-21(23)18-19-22(26)20-28-29(5,6)25(2,3)4/h12,17,22,26H,7-11,13-16,18-20H2,1-6H3/b17-12+/t22-/m0/s1.
What are the key properties of (E)-1-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]cyclohexen-1-yl]non-2-en-1-one?
(E)-1-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]cyclohexen-1-yl]non-2-en-1-one has a molecular weight of 422.73 g/mol, XLogP of 7.12, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutyl]cyclohexen-1-yl]non-2-en-1-one is sourced from PubChem (CID 10598346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).