2,2-bis(1-phenylethyl)hexanedioic acid

C22H26O4 — CID 19695747

IUPAC2,2-bis(1-phenylethyl)hexanedioic acid
SMILESCC(c1ccccc1)C(CCCC(=O)O)(C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C22H26O4/c1-16(18-10-5-3-6-11-18)22(21(25)26,15-9-14-20(23)24)17(2)19-12-7-4-8-13-19/h3-8,10-13,16-17H,9,14-15H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyQYPYTNLPWBHLQI-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.92
Rot. Bonds9

About 2,2-bis(1-phenylethyl)hexanedioic acid

2,2-bis(1-phenylethyl)hexanedioic acid (PubChem CID 19695747) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2,2-bis(1-phenylethyl)hexanedioic acid.

Molecular Properties

Compound Name2,2-bis(1-phenylethyl)hexanedioic acid
PubChem CID19695747
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name2,2-bis(1-phenylethyl)hexanedioic acid
SMILESCC(c1ccccc1)C(CCCC(=O)O)(C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C22H26O4/c1-16(18-10-5-3-6-11-18)22(21(25)26,15-9-14-20(23)24)17(2)19-12-7-4-8-13-19/h3-8,10-13,16-17H,9,14-15H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyQYPYTNLPWBHLQI-UHFFFAOYSA-N
XLogP4.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,2-bis(1-phenylethyl)hexanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-bis(1-phenylmethoxycarbonyloxyethyl)heptanedioic acid
CID 69025459
2,2-bis[1-(diethylamino)ethyl]hexanedioic acid
CID 70544172
cumene;octanoic acid
CID 174815768
4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63866910
5-phenylnonanedioic acid
CID 54103206
2-ethyl-2-hydroxy-3-phenylbutanoic acid
CID 79303573
benzoic acid;bis(5-methylhexanoic acid)
CID 68983380
5-(4-chlorophenyl)-5-phenylhexanoic acid
CID 70553770
8-oxo-9,9-diphenylnonanoic acid
CID 58248727
5-bromo-5-phenylpentanoic acid
CID 174858341
6-oxo-5,5-diphenyloctanoic acid
CID 19981505
pentanedioic acid;toluene
CID 159822689

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1-phenylethyl)hexanedioic acid?
The IUPAC name of 2,2-bis(1-phenylethyl)hexanedioic acid (CID 19695747) is 2,2-bis(1-phenylethyl)hexanedioic acid.
What is the SMILES notation for 2,2-bis(1-phenylethyl)hexanedioic acid?
The canonical SMILES for 2,2-bis(1-phenylethyl)hexanedioic acid is CC(c1ccccc1)C(CCCC(=O)O)(C(=O)O)C(C)c1ccccc1.
What is the InChIKey of 2,2-bis(1-phenylethyl)hexanedioic acid?
The InChIKey is QYPYTNLPWBHLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-16(18-10-5-3-6-11-18)22(21(25)26,15-9-14-20(23)24)17(2)19-12-7-4-8-13-19/h3-8,10-13,16-17H,9,14-15H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2,2-bis(1-phenylethyl)hexanedioic acid?
2,2-bis(1-phenylethyl)hexanedioic acid has a molecular weight of 354.45 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1-phenylethyl)hexanedioic acid is sourced from PubChem (CID 19695747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).