2-pentoxyterephthalic acid

C13H16O5 — CID 86182031

IUPAC2-pentoxyterephthalic acid
SMILESCCCCCOc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C13H16O5/c1-2-3-4-7-18-11-8-9(12(14)15)5-6-10(11)13(16)17/h5-6,8H,2-4,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyBXJVJYNRWRCQKA-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.65
Rot. Bonds7

About 2-pentoxyterephthalic acid

2-pentoxyterephthalic acid (PubChem CID 86182031) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-pentoxyterephthalic acid.

Molecular Properties

Compound Name2-pentoxyterephthalic acid
PubChem CID86182031
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-pentoxyterephthalic acid
SMILESCCCCCOc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C13H16O5/c1-2-3-4-7-18-11-8-9(12(14)15)5-6-10(11)13(16)17/h5-6,8H,2-4,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyBXJVJYNRWRCQKA-UHFFFAOYSA-N
XLogP2.65
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-octadecoxyterephthalic acid
CID 142668937
4-decoxy-2-hexoxybenzoic acid
CID 141156533
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-amino-2-nonoxybenzoic acid
CID 106954713
4-benzoyl-3-butoxybenzoic acid
CID 21440121
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
2-butoxy-4-hydroxybenzoic acid
CID 70316659
2-butoxy-4-ethylbenzoic acid
CID 174580616
2-(2-methylsulfanylethoxy)terephthalic acid
CID 175240037
2-pentoxybenzoic acid;hydrochloride
CID 70416265

Frequently Asked Questions

What is the IUPAC name of 2-pentoxyterephthalic acid?
The IUPAC name of 2-pentoxyterephthalic acid (CID 86182031) is 2-pentoxyterephthalic acid.
What is the SMILES notation for 2-pentoxyterephthalic acid?
The canonical SMILES for 2-pentoxyterephthalic acid is CCCCCOc1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-pentoxyterephthalic acid?
The InChIKey is BXJVJYNRWRCQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-3-4-7-18-11-8-9(12(14)15)5-6-10(11)13(16)17/h5-6,8H,2-4,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-pentoxyterephthalic acid?
2-pentoxyterephthalic acid has a molecular weight of 252.27 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentoxyterephthalic acid is sourced from PubChem (CID 86182031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).