2-(4-propan-2-yloxyphenoxy)terephthalic acid

C17H16O6 — CID 19865536

IUPAC2-(4-propan-2-yloxyphenoxy)terephthalic acid
SMILESCC(C)Oc1ccc(Oc2cc(C(=O)O)ccc2C(=O)O)cc1
InChIInChI=1S/C17H16O6/c1-10(2)22-12-4-6-13(7-5-12)23-15-9-11(16(18)19)3-8-14(15)17(20)21/h3-10H,1-2H3,(H,18,19)(H,20,21)
InChIKeyFCRFNKDATPMHHT-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.66
Rot. Bonds6

About 2-(4-propan-2-yloxyphenoxy)terephthalic acid

2-(4-propan-2-yloxyphenoxy)terephthalic acid (PubChem CID 19865536) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-(4-propan-2-yloxyphenoxy)terephthalic acid.

Molecular Properties

Compound Name2-(4-propan-2-yloxyphenoxy)terephthalic acid
PubChem CID19865536
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name2-(4-propan-2-yloxyphenoxy)terephthalic acid
SMILESCC(C)Oc1ccc(Oc2cc(C(=O)O)ccc2C(=O)O)cc1
InChIInChI=1S/C17H16O6/c1-10(2)22-12-4-6-13(7-5-12)23-15-9-11(16(18)19)3-8-14(15)17(20)21/h3-10H,1-2H3,(H,18,19)(H,20,21)
InChIKeyFCRFNKDATPMHHT-UHFFFAOYSA-N
XLogP3.66
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxyphenoxy)terephthalic acid
CID 19865560
4-benzoyl-3-(4-carboxyphenoxy)benzoic acid
CID 70204414
2-propan-2-yloxy-4-(trifluoromethylsulfonyloxy)benzoic acid
CID 23090775
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid
CID 88603711
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
2-methyl-3-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 116918210
4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
CID 122207296
2-pentoxyterephthalic acid
CID 86182031
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
2-octadecoxyterephthalic acid
CID 142668937
2-(3,5,5-trimethylhexoxy)terephthalic acid
CID 141040591

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-yloxyphenoxy)terephthalic acid?
The IUPAC name of 2-(4-propan-2-yloxyphenoxy)terephthalic acid (CID 19865536) is 2-(4-propan-2-yloxyphenoxy)terephthalic acid.
What is the SMILES notation for 2-(4-propan-2-yloxyphenoxy)terephthalic acid?
The canonical SMILES for 2-(4-propan-2-yloxyphenoxy)terephthalic acid is CC(C)Oc1ccc(Oc2cc(C(=O)O)ccc2C(=O)O)cc1.
What is the InChIKey of 2-(4-propan-2-yloxyphenoxy)terephthalic acid?
The InChIKey is FCRFNKDATPMHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-10(2)22-12-4-6-13(7-5-12)23-15-9-11(16(18)19)3-8-14(15)17(20)21/h3-10H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-(4-propan-2-yloxyphenoxy)terephthalic acid?
2-(4-propan-2-yloxyphenoxy)terephthalic acid has a molecular weight of 316.31 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yloxyphenoxy)terephthalic acid is sourced from PubChem (CID 19865536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).