4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid

C16H20O6 — CID 145459123

IUPAC4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid
SMILESCCC(CCCC(=O)O)COC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20O6/c1-2-11(4-3-5-14(17)18)10-22-16(21)13-8-6-12(7-9-13)15(19)20/h6-9,11H,2-5,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyBIQPFHSSQDGFTK-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.82
Rot. Bonds9

About 4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid

4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid (PubChem CID 145459123) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid
PubChem CID145459123
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid
SMILESCCC(CCCC(=O)O)COC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20O6/c1-2-11(4-3-5-14(17)18)10-22-16(21)13-8-6-12(7-9-13)15(19)20/h6-9,11H,2-5,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyBIQPFHSSQDGFTK-UHFFFAOYSA-N
XLogP2.82
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl Benzoate
CID 2345
Dibutyl Phthalate
CID 3026
Diisobutyl phthalate
CID 6782
Methyl Benzoate
CID 7150
Diisodecyl Phthalate
CID 33599
Terephthalic Acid
CID 7489
Dipentyl phthalate
CID 8561
Dimethyl terephthalate
CID 8441
Di(2-ethylhexyl) phthalate
CID 8343
di-N-Octyl Phthalate
CID 8346
Butyl Benzoate
CID 8698
Diisononyl phthalate
CID 590836

Frequently Asked Questions

What is the IUPAC name of 4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid?
The IUPAC name of 4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid (CID 145459123) is 4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid.
What is the SMILES notation for 4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid?
The canonical SMILES for 4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid is CCC(CCCC(=O)O)COC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid?
The InChIKey is BIQPFHSSQDGFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-2-11(4-3-5-14(17)18)10-22-16(21)13-8-6-12(7-9-13)15(19)20/h6-9,11H,2-5,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid?
4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid is sourced from PubChem (CID 145459123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).