2-(3,7-dimethyloctan-3-yloxy)benzoic acid

C17H26O3 — CID 175824429

IUPAC2-(3,7-dimethyloctan-3-yloxy)benzoic acid
SMILESCCC(C)(CCCC(C)C)Oc1ccccc1C(=O)O
InChIInChI=1S/C17H26O3/c1-5-17(4,12-8-9-13(2)3)20-15-11-7-6-10-14(15)16(18)19/h6-7,10-11,13H,5,8-9,12H2,1-4H3,(H,18,19)
InChIKeyVEPZVLVDARLZIG-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.76
Rot. Bonds8

About 2-(3,7-dimethyloctan-3-yloxy)benzoic acid

2-(3,7-dimethyloctan-3-yloxy)benzoic acid (PubChem CID 175824429) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-(3,7-dimethyloctan-3-yloxy)benzoic acid.

Molecular Properties

Compound Name2-(3,7-dimethyloctan-3-yloxy)benzoic acid
PubChem CID175824429
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-(3,7-dimethyloctan-3-yloxy)benzoic acid
SMILESCCC(C)(CCCC(C)C)Oc1ccccc1C(=O)O
InChIInChI=1S/C17H26O3/c1-5-17(4,12-8-9-13(2)3)20-15-11-7-6-10-14(15)16(18)19/h6-7,10-11,13H,5,8-9,12H2,1-4H3,(H,18,19)
InChIKeyVEPZVLVDARLZIG-UHFFFAOYSA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyloctan-3-yloxy)benzoic acid?
The IUPAC name of 2-(3,7-dimethyloctan-3-yloxy)benzoic acid (CID 175824429) is 2-(3,7-dimethyloctan-3-yloxy)benzoic acid.
What is the SMILES notation for 2-(3,7-dimethyloctan-3-yloxy)benzoic acid?
The canonical SMILES for 2-(3,7-dimethyloctan-3-yloxy)benzoic acid is CCC(C)(CCCC(C)C)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-(3,7-dimethyloctan-3-yloxy)benzoic acid?
The InChIKey is VEPZVLVDARLZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-17(4,12-8-9-13(2)3)20-15-11-7-6-10-14(15)16(18)19/h6-7,10-11,13H,5,8-9,12H2,1-4H3,(H,18,19).
What are the key properties of 2-(3,7-dimethyloctan-3-yloxy)benzoic acid?
2-(3,7-dimethyloctan-3-yloxy)benzoic acid has a molecular weight of 278.39 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyloctan-3-yloxy)benzoic acid is sourced from PubChem (CID 175824429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).