2-[3-carboxyheptan-3-yl(dimethyl)silyl]-2-ethylhexanoic acid

C18H36O4Si — CID 6453215

IUPAC2-[3-carboxyheptan-3-yl(dimethyl)silyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(C(=O)O)[Si](C)(C)C(CC)(CCCC)C(=O)O
InChIInChI=1S/C18H36O4Si/c1-7-11-13-17(9-3,15(19)20)23(5,6)18(10-4,16(21)22)14-12-8-2/h7-14H2,1-6H3,(H,19,20)(H,21,22)
InChIKeyGXYALPPHQAMUSU-UHFFFAOYSA-N
MW344.57 g/mol
LogP5.55
Rot. Bonds12

About 2-[3-carboxyheptan-3-yl(dimethyl)silyl]-2-ethylhexanoic acid

2-[3-carboxyheptan-3-yl(dimethyl)silyl]-2-ethylhexanoic acid (PubChem CID 6453215) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is 2-[3-carboxyheptan-3-yl(dimethyl)silyl]-2-ethylhexanoic acid.

Molecular Properties

Compound Name2-[3-carboxyheptan-3-yl(dimethyl)silyl]-2-ethylhexanoic acid
PubChem CID6453215
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Name2-[3-carboxyheptan-3-yl(dimethyl)silyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(C(=O)O)[Si](C)(C)C(CC)(CCCC)C(=O)O
InChIInChI=1S/C18H36O4Si/c1-7-11-13-17(9-3,15(19)20)23(5,6)18(10-4,16(21)22)14-12-8-2/h7-14H2,1-6H3,(H,19,20)(H,21,22)
InChIKeyGXYALPPHQAMUSU-UHFFFAOYSA-N
XLogP5.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.57
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-carboxyheptan-3-yl(dimethyl)silyl]-2-ethylhexanoic acid?
The IUPAC name of 2-[3-carboxyheptan-3-yl(dimethyl)silyl]-2-ethylhexanoic acid (CID 6453215) is 2-[3-carboxyheptan-3-yl(dimethyl)silyl]-2-ethylhexanoic acid.
What is the SMILES notation for 2-[3-carboxyheptan-3-yl(dimethyl)silyl]-2-ethylhexanoic acid?
The canonical SMILES for 2-[3-carboxyheptan-3-yl(dimethyl)silyl]-2-ethylhexanoic acid is CCCCC(CC)(C(=O)O)[Si](C)(C)C(CC)(CCCC)C(=O)O.
What is the InChIKey of 2-[3-carboxyheptan-3-yl(dimethyl)silyl]-2-ethylhexanoic acid?
The InChIKey is GXYALPPHQAMUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-7-11-13-17(9-3,15(19)20)23(5,6)18(10-4,16(21)22)14-12-8-2/h7-14H2,1-6H3,(H,19,20)(H,21,22).
What are the key properties of 2-[3-carboxyheptan-3-yl(dimethyl)silyl]-2-ethylhexanoic acid?
2-[3-carboxyheptan-3-yl(dimethyl)silyl]-2-ethylhexanoic acid has a molecular weight of 344.57 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carboxyheptan-3-yl(dimethyl)silyl]-2-ethylhexanoic acid is sourced from PubChem (CID 6453215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).