2-(2-pentoxyethoxycarbonyl)terephthalic acid

C16H20O7 — CID 68842974

IUPAC2-(2-pentoxyethoxycarbonyl)terephthalic acid
SMILESCCCCCOCCOC(=O)c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C16H20O7/c1-2-3-4-7-22-8-9-23-16(21)13-10-11(14(17)18)5-6-12(13)15(19)20/h5-6,10H,2-4,7-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyPUUNDHOAHOTBBV-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.45
Rot. Bonds10

About 2-(2-pentoxyethoxycarbonyl)terephthalic acid

2-(2-pentoxyethoxycarbonyl)terephthalic acid (PubChem CID 68842974) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-(2-pentoxyethoxycarbonyl)terephthalic acid.

Molecular Properties

Compound Name2-(2-pentoxyethoxycarbonyl)terephthalic acid
PubChem CID68842974
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name2-(2-pentoxyethoxycarbonyl)terephthalic acid
SMILESCCCCCOCCOC(=O)c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C16H20O7/c1-2-3-4-7-22-8-9-23-16(21)13-10-11(14(17)18)5-6-12(13)15(19)20/h5-6,10H,2-4,7-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyPUUNDHOAHOTBBV-UHFFFAOYSA-N
XLogP2.45
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
4-decoxycarbonylphthalic acid
CID 22757980
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
CID 19380076
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840

Frequently Asked Questions

What is the IUPAC name of 2-(2-pentoxyethoxycarbonyl)terephthalic acid?
The IUPAC name of 2-(2-pentoxyethoxycarbonyl)terephthalic acid (CID 68842974) is 2-(2-pentoxyethoxycarbonyl)terephthalic acid.
What is the SMILES notation for 2-(2-pentoxyethoxycarbonyl)terephthalic acid?
The canonical SMILES for 2-(2-pentoxyethoxycarbonyl)terephthalic acid is CCCCCOCCOC(=O)c1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-(2-pentoxyethoxycarbonyl)terephthalic acid?
The InChIKey is PUUNDHOAHOTBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-2-3-4-7-22-8-9-23-16(21)13-10-11(14(17)18)5-6-12(13)15(19)20/h5-6,10H,2-4,7-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-pentoxyethoxycarbonyl)terephthalic acid?
2-(2-pentoxyethoxycarbonyl)terephthalic acid has a molecular weight of 324.33 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pentoxyethoxycarbonyl)terephthalic acid is sourced from PubChem (CID 68842974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).