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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Related Compounds

4-(4-methylpentoxy)benzoic acid
CID 22645282
4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide
CID 142690223
3,5-bis[[4-[[4-[(3R)-3,7-dimethyloctoxy]phenyl]diazenyl]benzoyl]oxy]benzoic acid
CID 102470579
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid
CID 67915078
[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate
CID 138718417
4-[(6S)-6-methylnonoxy]benzoic acid
CID 18634887
4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid
CID 18634879
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
2-(3,5,5-trimethylhexoxy)terephthalic acid
CID 141040591
1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene
CID 18177604
2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid
CID 175121363

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).