4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid

C16H24O3 — CID 114200240

IUPAC4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCC(C)CC(C)C
InChIInChI=1S/C16H24O3/c1-10(2)6-11(3)9-19-15-12(4)7-14(16(17)18)8-13(15)5/h7-8,10-11H,6,9H2,1-5H3,(H,17,18)
InChIKeyCWHPCGHVYNJKSM-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.06
Rot. Bonds6

About 4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid

4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid (PubChem CID 114200240) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid
PubChem CID114200240
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCC(C)CC(C)C
InChIInChI=1S/C16H24O3/c1-10(2)6-11(3)9-19-15-12(4)7-14(16(17)18)8-13(15)5/h7-8,10-11H,6,9H2,1-5H3,(H,17,18)
InChIKeyCWHPCGHVYNJKSM-UHFFFAOYSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid?
The IUPAC name of 4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid (CID 114200240) is 4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1OCC(C)CC(C)C.
What is the InChIKey of 4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid?
The InChIKey is CWHPCGHVYNJKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-10(2)6-11(3)9-19-15-12(4)7-14(16(17)18)8-13(15)5/h7-8,10-11H,6,9H2,1-5H3,(H,17,18).
What are the key properties of 4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid?
4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid has a molecular weight of 264.37 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid is sourced from PubChem (CID 114200240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).