3,7-dimethyloct-6-enyl 5-[dimethyl(trimethylsilyloxy)silyl]pentanoate

C20H42O3Si2 — CID 54447955

IUPAC3,7-dimethyloct-6-enyl 5-[dimethyl(trimethylsilyloxy)silyl]pentanoate
SMILESCC(C)=CCCC(C)CCOC(=O)CCCC[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C20H42O3Si2/c1-18(2)12-11-13-19(3)15-16-22-20(21)14-9-10-17-25(7,8)23-24(4,5)6/h12,19H,9-11,13-17H2,1-8H3
InChIKeyWSWLPLCGKILHFP-UHFFFAOYSA-N
MW386.73 g/mol
LogP6.53
Rot. Bonds13

About 3,7-dimethyloct-6-enyl 5-[dimethyl(trimethylsilyloxy)silyl]pentanoate

3,7-dimethyloct-6-enyl 5-[dimethyl(trimethylsilyloxy)silyl]pentanoate (PubChem CID 54447955) has the molecular formula C20H42O3Si2 and a molecular weight of 386.73 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 5-[dimethyl(trimethylsilyloxy)silyl]pentanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 5-[dimethyl(trimethylsilyloxy)silyl]pentanoate
PubChem CID54447955
Molecular FormulaC20H42O3Si2
Molecular Weight386.73 g/mol
Exact Mass386.27
IUPAC Name3,7-dimethyloct-6-enyl 5-[dimethyl(trimethylsilyloxy)silyl]pentanoate
SMILESCC(C)=CCCC(C)CCOC(=O)CCCC[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C20H42O3Si2/c1-18(2)12-11-13-19(3)15-16-22-20(21)14-9-10-17-25(7,8)23-24(4,5)6/h12,19H,9-11,13-17H2,1-8H3
InChIKeyWSWLPLCGKILHFP-UHFFFAOYSA-N
XLogP6.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.73
LogP ≤ 56.53
H-Bond Donors ≤ 50
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate
CID 3086155
ethyl (E,2S,6R,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-4-enoate
CID 131668139
[(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate
CID 93482944
Methyl 4-trimethylsilylmethyl-3-cyclohexenecarboxylate
CID 10537258
Methyl 3-trimethylsilylmethyl-3-cyclohexenecarboxylate
CID 12563461
3,7-Dimethyloct-6-enyl 4-methylvalerate
CID 527284
Dicitronellyl adipate
CID 90789988
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyloct-6-enoate
CID 11056141
Adipic acid, beta-citronellyl ethyl ester
CID 91697648
Adipic acid, beta-citronellyl hexyl ester
CID 91713352
Adipic acid, beta-citronellyl propyl ester
CID 91713354
Adipic acid, beta-citronellyl butyl ester
CID 91713355

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 5-[dimethyl(trimethylsilyloxy)silyl]pentanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 5-[dimethyl(trimethylsilyloxy)silyl]pentanoate (CID 54447955) is 3,7-dimethyloct-6-enyl 5-[dimethyl(trimethylsilyloxy)silyl]pentanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 5-[dimethyl(trimethylsilyloxy)silyl]pentanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 5-[dimethyl(trimethylsilyloxy)silyl]pentanoate is CC(C)=CCCC(C)CCOC(=O)CCCC[Si](C)(C)O[Si](C)(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl 5-[dimethyl(trimethylsilyloxy)silyl]pentanoate?
The InChIKey is WSWLPLCGKILHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O3Si2/c1-18(2)12-11-13-19(3)15-16-22-20(21)14-9-10-17-25(7,8)23-24(4,5)6/h12,19H,9-11,13-17H2,1-8H3.
What are the key properties of 3,7-dimethyloct-6-enyl 5-[dimethyl(trimethylsilyloxy)silyl]pentanoate?
3,7-dimethyloct-6-enyl 5-[dimethyl(trimethylsilyloxy)silyl]pentanoate has a molecular weight of 386.73 g/mol, XLogP of 6.53, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 5-[dimethyl(trimethylsilyloxy)silyl]pentanoate is sourced from PubChem (CID 54447955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).