7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid

C24H32O2 — CID 154589415

IUPAC7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid
SMILESCc1c(C)c(C)c(C(CCCCCC(=O)O)c2ccccc2)c(C)c1C
InChIInChI=1S/C24H32O2/c1-16-17(2)19(4)24(20(5)18(16)3)22(21-12-8-6-9-13-21)14-10-7-11-15-23(25)26/h6,8-9,12-13,22H,7,10-11,14-15H2,1-5H3,(H,25,26)
InChIKeyRJZNYKJTOLVGAN-UHFFFAOYSA-N
MW352.52 g/mol
LogP6.40
Rot. Bonds8

About 7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid

7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid (PubChem CID 154589415) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is 7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid.

Molecular Properties

Compound Name7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid
PubChem CID154589415
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Name7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid
SMILESCc1c(C)c(C)c(C(CCCCCC(=O)O)c2ccccc2)c(C)c1C
InChIInChI=1S/C24H32O2/c1-16-17(2)19(4)24(20(5)18(16)3)22(21-12-8-6-9-13-21)14-10-7-11-15-23(25)26/h6,8-9,12-13,22H,7,10-11,14-15H2,1-5H3,(H,25,26)
InChIKeyRJZNYKJTOLVGAN-UHFFFAOYSA-N
XLogP6.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-phenyl-8-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)octanoic acid
CID 15229494
2-phenyloctadecanedioic acid
CID 23016344
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
6-fluoro-6-phenylhexanoic acid
CID 70054294
7-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid
CID 15125128
8-oxo-9,9-diphenylnonanoic acid
CID 58248727
cumene;octanoic acid
CID 174815768
9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid
CID 19809555
5-phenylnonanedioic acid
CID 54103206
6-phenyloct-7-enoic acid
CID 118941596
benzoic acid;16-methylheptadecanoic acid
CID 70376477

Frequently Asked Questions

What is the IUPAC name of 7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid?
The IUPAC name of 7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid (CID 154589415) is 7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid.
What is the SMILES notation for 7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid?
The canonical SMILES for 7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid is Cc1c(C)c(C)c(C(CCCCCC(=O)O)c2ccccc2)c(C)c1C.
What is the InChIKey of 7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid?
The InChIKey is RJZNYKJTOLVGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O2/c1-16-17(2)19(4)24(20(5)18(16)3)22(21-12-8-6-9-13-21)14-10-7-11-15-23(25)26/h6,8-9,12-13,22H,7,10-11,14-15H2,1-5H3,(H,25,26).
What are the key properties of 7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid?
7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid has a molecular weight of 352.52 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3,4,5,6-pentamethylphenyl)-7-phenylheptanoic acid is sourced from PubChem (CID 154589415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).