2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid

C24H38O8 — CID 121375638

IUPAC2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid
SMILESCCCCOC(C)OC(C)c1c(C(=O)O)ccc(C(=O)O)c1C(C)OC(C)OCCCC
InChIInChI=1S/C24H38O8/c1-7-9-13-29-17(5)31-15(3)21-19(23(25)26)11-12-20(24(27)28)22(21)16(4)32-18(6)30-14-10-8-2/h11-12,15-18H,7-10,13-14H2,1-6H3,(H,25,26)(H,27,28)
InChIKeyJRQAIBKRFDEMAV-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.56
Rot. Bonds16

About 2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid

2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid (PubChem CID 121375638) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is 2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid.

Molecular Properties

Compound Name2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid
PubChem CID121375638
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Name2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid
SMILESCCCCOC(C)OC(C)c1c(C(=O)O)ccc(C(=O)O)c1C(C)OC(C)OCCCC
InChIInChI=1S/C24H38O8/c1-7-9-13-29-17(5)31-15(3)21-19(23(25)26)11-12-20(24(27)28)22(21)16(4)32-18(6)30-14-10-8-2/h11-12,15-18H,7-10,13-14H2,1-6H3,(H,25,26)(H,27,28)
InChIKeyJRQAIBKRFDEMAV-UHFFFAOYSA-N
XLogP5.56
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-bis[1-[1-(1-ethoxyethoxy)ethoxy]ethyl]phthalic acid
CID 121375656
3,4-bis[1-[1-[1-(2-ethylhexoxy)ethoxy]ethoxy]ethyl]phthalic acid
CID 121375751
2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 121375738
2-pentoxyterephthalic acid
CID 86182031
potassium 2-(1-butoxyethoxy)propanoate
CID 23687851
2-octadecoxyterephthalic acid
CID 142668937
4-amino-3-butoxy-2-[1-(diethylamino)ethyl]benzoic acid
CID 70524236
1-[1-(1-methoxyethoxy)ethoxy]butane
CID 22025807
1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)
CID 87357285
1-[1-(1-butoxyethoxy)ethoxy]butane;propane-1,2-diol
CID 87392981
4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid
CID 87513837
1-(1-butoxyethoxy)-4-methylbenzene
CID 91451977

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid?
The IUPAC name of 2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid (CID 121375638) is 2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid.
What is the SMILES notation for 2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid?
The canonical SMILES for 2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid is CCCCOC(C)OC(C)c1c(C(=O)O)ccc(C(=O)O)c1C(C)OC(C)OCCCC.
What is the InChIKey of 2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid?
The InChIKey is JRQAIBKRFDEMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O8/c1-7-9-13-29-17(5)31-15(3)21-19(23(25)26)11-12-20(24(27)28)22(21)16(4)32-18(6)30-14-10-8-2/h11-12,15-18H,7-10,13-14H2,1-6H3,(H,25,26)(H,27,28).
What are the key properties of 2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid?
2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid has a molecular weight of 454.56 g/mol, XLogP of 5.56, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[1-(1-butoxyethoxy)ethyl]terephthalic acid is sourced from PubChem (CID 121375638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).