(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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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).