2-(1,2,4-trihydroxybutyl)terephthalic acid

C12H14O7 — CID 171873150

IUPAC2-(1,2,4-trihydroxybutyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(O)C(O)CCO)c1
InChIInChI=1S/C12H14O7/c13-4-3-9(14)10(15)8-5-6(11(16)17)1-2-7(8)12(18)19/h1-2,5,9-10,13-15H,3-4H2,(H,16,17)(H,18,19)
InChIKeyCMWOOTCONAYCSY-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.14
Rot. Bonds6

About 2-(1,2,4-trihydroxybutyl)terephthalic acid

2-(1,2,4-trihydroxybutyl)terephthalic acid (PubChem CID 171873150) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-(1,2,4-trihydroxybutyl)terephthalic acid.

Molecular Properties

Compound Name2-(1,2,4-trihydroxybutyl)terephthalic acid
PubChem CID171873150
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name2-(1,2,4-trihydroxybutyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(O)C(O)CCO)c1
InChIInChI=1S/C12H14O7/c13-4-3-9(14)10(15)8-5-6(11(16)17)1-2-7(8)12(18)19/h1-2,5,9-10,13-15H,3-4H2,(H,16,17)(H,18,19)
InChIKeyCMWOOTCONAYCSY-UHFFFAOYSA-N
XLogP-0.14
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2,3-trihydroxypropyl)terephthalic acid
CID 170818688
5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872580
2-(dihydroxymethyl)terephthalic acid
CID 5246334
2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872602
benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 175045405
4-hydroxy-3-(1,2,3-trihydroxypropyl)benzoic acid
CID 170818202
5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872914
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105
2-(4-amino-1,2-dihydroxybutyl)-4-bromobenzoic acid
CID 171882394
3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid
CID 171881520
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid
CID 171887483

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-trihydroxybutyl)terephthalic acid?
The IUPAC name of 2-(1,2,4-trihydroxybutyl)terephthalic acid (CID 171873150) is 2-(1,2,4-trihydroxybutyl)terephthalic acid.
What is the SMILES notation for 2-(1,2,4-trihydroxybutyl)terephthalic acid?
The canonical SMILES for 2-(1,2,4-trihydroxybutyl)terephthalic acid is O=C(O)c1ccc(C(=O)O)c(C(O)C(O)CCO)c1.
What is the InChIKey of 2-(1,2,4-trihydroxybutyl)terephthalic acid?
The InChIKey is CMWOOTCONAYCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c13-4-3-9(14)10(15)8-5-6(11(16)17)1-2-7(8)12(18)19/h1-2,5,9-10,13-15H,3-4H2,(H,16,17)(H,18,19).
What are the key properties of 2-(1,2,4-trihydroxybutyl)terephthalic acid?
2-(1,2,4-trihydroxybutyl)terephthalic acid has a molecular weight of 270.24 g/mol, XLogP of -0.14, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-trihydroxybutyl)terephthalic acid is sourced from PubChem (CID 171873150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).