(1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one

C26H46O2Si — CID 13186568

IUPAC(1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one
SMILESCC[Si](CC)(CC)O[C@H](C(=O)/C=C/CCC/C=C/C=C/C(C)C)C1CCCCC1
InChIInChI=1S/C26H46O2Si/c1-6-29(7-2,8-3)28-26(24-20-16-14-17-21-24)25(27)22-18-13-11-9-10-12-15-19-23(4)5/h10,12,15,18-19,22-24,26H,6-9,11,13-14,16-17,20-21H2,1-5H3/b12-10+,19-15+,22-18+/t26-/m0/s1
InChIKeyHMKOEJXGXCKADU-YWGJWLNVSA-N
MW418.74 g/mol
LogP8.02
Rot. Bonds14

About (1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one

(1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one (PubChem CID 13186568) has the molecular formula C26H46O2Si and a molecular weight of 418.74 g/mol. Its IUPAC name is (1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one.

Molecular Properties

Compound Name(1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one
PubChem CID13186568
Molecular FormulaC26H46O2Si
Molecular Weight418.74 g/mol
Exact Mass418.33
IUPAC Name(1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one
SMILESCC[Si](CC)(CC)O[C@H](C(=O)/C=C/CCC/C=C/C=C/C(C)C)C1CCCCC1
InChIInChI=1S/C26H46O2Si/c1-6-29(7-2,8-3)28-26(24-20-16-14-17-21-24)25(27)22-18-13-11-9-10-12-15-19-23(4)5/h10,12,15,18-19,22-24,26H,6-9,11,13-14,16-17,20-21H2,1-5H3/b12-10+,19-15+,22-18+/t26-/m0/s1
InChIKeyHMKOEJXGXCKADU-YWGJWLNVSA-N
XLogP8.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.74
LogP ≤ 58.02
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one with MolForge

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Related Compounds

(2Z,6E,8S)-10-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 13073165
(Z,1S)-1-cyclohexyl-1-triethylsilyloxypent-3-en-2-one
CID 134854811
(4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]cyclohex-2-en-1-one
CID 135039907
(2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
CID 135070558
(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyldodec-2-en-1-one
CID 10023579
5-Methyl-1-[4-methyl-5,10-bis(trimethylsilyloxy)undecyl]inden-4-one
CID 139838418
trans-(2Z,3S,4R)-3-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-dimethyl-2-prop-2-enylidenecyclohexan-1-one
CID 153487307
1-[(1E,3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-9-methylidenecyclonona-1,3-dien-1-yl]pent-4-en-1-one
CID 173583968
(2E,4E,6E,8E,10E)-2,7,11-trimethyl-12-oxo-13-[(4R)-2,6,6-trimethyl-4-triethylsilyloxycyclohexen-1-yl]trideca-2,4,6,8,10-pentaenal
CID 10480975
4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]cyclohex-2-en-1-one
CID 10881015
4-[3-[Tert-butyl(dimethyl)silyl]oxypropyl]-3-ethenyl-4-methylcyclohex-2-en-1-one
CID 11045069
4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-methylcyclohex-2-en-1-one
CID 11809084

Frequently Asked Questions

What is the IUPAC name of (1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one?
The IUPAC name of (1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one (CID 13186568) is (1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one.
What is the SMILES notation for (1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one?
The canonical SMILES for (1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one is CC[Si](CC)(CC)O[C@H](C(=O)/C=C/CCC/C=C/C=C/C(C)C)C1CCCCC1.
What is the InChIKey of (1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one?
The InChIKey is HMKOEJXGXCKADU-YWGJWLNVSA-N. The full InChI is InChI=1S/C26H46O2Si/c1-6-29(7-2,8-3)28-26(24-20-16-14-17-21-24)25(27)22-18-13-11-9-10-12-15-19-23(4)5/h10,12,15,18-19,22-24,26H,6-9,11,13-14,16-17,20-21H2,1-5H3/b12-10+,19-15+,22-18+/t26-/m0/s1.
What are the key properties of (1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one?
(1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one has a molecular weight of 418.74 g/mol, XLogP of 8.02, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,8E,10E)-1-cyclohexyl-12-methyl-1-triethylsilyloxytrideca-3,8,10-trien-2-one is sourced from PubChem (CID 13186568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).