2-(3,5,5-trimethylhexoxy)terephthalic acid

C17H24O5 — CID 141040591

IUPAC2-(3,5,5-trimethylhexoxy)terephthalic acid
SMILESCC(CCOc1cc(C(=O)O)ccc1C(=O)O)CC(C)(C)C
InChIInChI=1S/C17H24O5/c1-11(10-17(2,3)4)7-8-22-14-9-12(15(18)19)5-6-13(14)16(20)21/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyOMUNKRFWBNDJHQ-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.92
Rot. Bonds7

About 2-(3,5,5-trimethylhexoxy)terephthalic acid

2-(3,5,5-trimethylhexoxy)terephthalic acid (PubChem CID 141040591) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-(3,5,5-trimethylhexoxy)terephthalic acid.

Molecular Properties

Compound Name2-(3,5,5-trimethylhexoxy)terephthalic acid
PubChem CID141040591
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name2-(3,5,5-trimethylhexoxy)terephthalic acid
SMILESCC(CCOc1cc(C(=O)O)ccc1C(=O)O)CC(C)(C)C
InChIInChI=1S/C17H24O5/c1-11(10-17(2,3)4)7-8-22-14-9-12(15(18)19)5-6-13(14)16(20)21/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyOMUNKRFWBNDJHQ-UHFFFAOYSA-N
XLogP3.92
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-pentoxyterephthalic acid
CID 86182031
2-octadecoxyterephthalic acid
CID 142668937
2-(2-methylsulfanylethoxy)terephthalic acid
CID 175240037
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
2,4-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 86193789
2-(3,5,5-trimethylhexyl)benzoic acid
CID 22925364
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid
CID 141048785
3-[4-(3,5,5-trimethylhexoxy)phenyl]prop-2-enoic acid
CID 67256167
2-(4-propan-2-yloxyphenoxy)terephthalic acid
CID 19865536
2-(1,6-diamino-2,2,4-trimethylhexyl)terephthalic acid
CID 57260308
carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid
CID 88603711

Frequently Asked Questions

What is the IUPAC name of 2-(3,5,5-trimethylhexoxy)terephthalic acid?
The IUPAC name of 2-(3,5,5-trimethylhexoxy)terephthalic acid (CID 141040591) is 2-(3,5,5-trimethylhexoxy)terephthalic acid.
What is the SMILES notation for 2-(3,5,5-trimethylhexoxy)terephthalic acid?
The canonical SMILES for 2-(3,5,5-trimethylhexoxy)terephthalic acid is CC(CCOc1cc(C(=O)O)ccc1C(=O)O)CC(C)(C)C.
What is the InChIKey of 2-(3,5,5-trimethylhexoxy)terephthalic acid?
The InChIKey is OMUNKRFWBNDJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-11(10-17(2,3)4)7-8-22-14-9-12(15(18)19)5-6-13(14)16(20)21/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2-(3,5,5-trimethylhexoxy)terephthalic acid?
2-(3,5,5-trimethylhexoxy)terephthalic acid has a molecular weight of 308.37 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5,5-trimethylhexoxy)terephthalic acid is sourced from PubChem (CID 141040591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).