2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid

C24H30O5 — CID 141048785

IUPAC2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid
SMILESCC(C)CCCC(C)CCOc1ccc(-c2cc(C(=O)O)ccc2C(=O)O)cc1
InChIInChI=1S/C24H30O5/c1-16(2)5-4-6-17(3)13-14-29-20-10-7-18(8-11-20)22-15-19(23(25)26)9-12-21(22)24(27)28/h7-12,15-17H,4-6,13-14H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyMBPQJSCSQKRSGA-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.98
Rot. Bonds11

About 2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid

2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid (PubChem CID 141048785) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid.

Molecular Properties

Compound Name2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid
PubChem CID141048785
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid
SMILESCC(C)CCCC(C)CCOc1ccc(-c2cc(C(=O)O)ccc2C(=O)O)cc1
InChIInChI=1S/C24H30O5/c1-16(2)5-4-6-17(3)13-14-29-20-10-7-18(8-11-20)22-15-19(23(25)26)9-12-21(22)24(27)28/h7-12,15-17H,4-6,13-14H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyMBPQJSCSQKRSGA-UHFFFAOYSA-N
XLogP5.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid?
The IUPAC name of 2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid (CID 141048785) is 2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid.
What is the SMILES notation for 2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid?
The canonical SMILES for 2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid is CC(C)CCCC(C)CCOc1ccc(-c2cc(C(=O)O)ccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid?
The InChIKey is MBPQJSCSQKRSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-16(2)5-4-6-17(3)13-14-29-20-10-7-18(8-11-20)22-15-19(23(25)26)9-12-21(22)24(27)28/h7-12,15-17H,4-6,13-14H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid?
2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid has a molecular weight of 398.50 g/mol, XLogP of 5.98, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid is sourced from PubChem (CID 141048785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).