2-[3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid

C25H48O4Si — CID 54278589

IUPAC2-[3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid
SMILESCCCCCCCCC(C=CC1CCCC(O)(CC(=O)O)C1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O4Si/c1-7-8-9-10-11-12-15-22(29-30(5,6)24(2,3)4)17-16-21-14-13-18-25(28,19-21)20-23(26)27/h16-17,21-22,28H,7-15,18-20H2,1-6H3,(H,26,27)
InChIKeyRPELXTCMJWICIQ-UHFFFAOYSA-N
MW440.74 g/mol
LogP7.08
Rot. Bonds13

About 2-[3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid

2-[3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid (PubChem CID 54278589) has the molecular formula C25H48O4Si and a molecular weight of 440.74 g/mol. Its IUPAC name is 2-[3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid
PubChem CID54278589
Molecular FormulaC25H48O4Si
Molecular Weight440.74 g/mol
Exact Mass440.33
IUPAC Name2-[3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid
SMILESCCCCCCCCC(C=CC1CCCC(O)(CC(=O)O)C1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O4Si/c1-7-8-9-10-11-12-15-22(29-30(5,6)24(2,3)4)17-16-21-14-13-18-25(28,19-21)20-23(26)27/h16-17,21-22,28H,7-15,18-20H2,1-6H3,(H,26,27)
InChIKeyRPELXTCMJWICIQ-UHFFFAOYSA-N
XLogP7.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.74
LogP ≤ 57.08
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid?
The IUPAC name of 2-[3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid (CID 54278589) is 2-[3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid?
The canonical SMILES for 2-[3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid is CCCCCCCCC(C=CC1CCCC(O)(CC(=O)O)C1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid?
The InChIKey is RPELXTCMJWICIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4Si/c1-7-8-9-10-11-12-15-22(29-30(5,6)24(2,3)4)17-16-21-14-13-18-25(28,19-21)20-23(26)27/h16-17,21-22,28H,7-15,18-20H2,1-6H3,(H,26,27).
What are the key properties of 2-[3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid?
2-[3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid has a molecular weight of 440.74 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[tert-butyl(dimethyl)silyl]oxyundec-1-enyl]-1-hydroxycyclohexyl]acetic acid is sourced from PubChem (CID 54278589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).