trans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid

C17H32O3Si — CID 11066952

IUPACtrans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid
SMILESC=CCC[C@H]1CCC[C@@H](C(=O)O)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-7-8-10-13-11-9-12-14(16(18)19)15(13)20-21(5,6)17(2,3)4/h7,13-15H,1,8-12H2,2-6H3,(H,18,19)/t13-,14+,15?/m0/s1
InChIKeyNAJIHOWNWCTBQC-SNTRVMSOSA-N
MW312.53 g/mol
LogP4.84
Rot. Bonds6

About trans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid

trans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid (PubChem CID 11066952) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is trans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid
PubChem CID11066952
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Nametrans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid
SMILESC=CCC[C@H]1CCC[C@@H](C(=O)O)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-7-8-10-13-11-9-12-14(16(18)19)15(13)20-21(5,6)17(2,3)4/h7,13-15H,1,8-12H2,2-6H3,(H,18,19)/t13-,14+,15?/m0/s1
InChIKeyNAJIHOWNWCTBQC-SNTRVMSOSA-N
XLogP4.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R,4S,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,8-dimethyldec-9-enoic acid
CID 10991561
trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
CID 11120961
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid
CID 24767554
(E)-3-[tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid
CID 15015793
2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid
CID 22074422
2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid
CID 22074424
2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]-1-hydroxycyclohexyl]acetic acid
CID 22074428
2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid
CID 22074434
2-[3-[3-[Tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1-hydroxycyclohexyl]acetic acid
CID 53778262
2-[3-[3-[Tert-butyl(dimethyl)silyl]oxy-5-cyclopentylpent-1-enyl]-1-hydroxycyclohexyl]acetic acid
CID 53921538
2-[3-[3-[Tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid
CID 54278589
3-[Tert-butyl(dimethyl)silyl]oxy-2-tetradecylicos-11-enoic acid
CID 54343034

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid (CID 11066952) is trans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid is C=CCC[C@H]1CCC[C@@H](C(=O)O)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is NAJIHOWNWCTBQC-SNTRVMSOSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-7-8-10-13-11-9-12-14(16(18)19)15(13)20-21(5,6)17(2,3)4/h7,13-15H,1,8-12H2,2-6H3,(H,18,19)/t13-,14+,15?/m0/s1.
What are the key properties of trans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 312.53 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 11066952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).