3,3-diphenylhexanedioic acid

C18H18O4 — CID 10469968

IUPAC3,3-diphenylhexanedioic acid
SMILESO=C(O)CCC(CC(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O4/c19-16(20)11-12-18(13-17(21)22,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,20)(H,21,22)
InChIKeyPOGCKUWIJXQYHC-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.31
Rot. Bonds7

About 3,3-diphenylhexanedioic acid

3,3-diphenylhexanedioic acid (PubChem CID 10469968) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3,3-diphenylhexanedioic acid.

Molecular Properties

Compound Name3,3-diphenylhexanedioic acid
PubChem CID10469968
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name3,3-diphenylhexanedioic acid
SMILESO=C(O)CCC(CC(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O4/c19-16(20)11-12-18(13-17(21)22,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,20)(H,21,22)
InChIKeyPOGCKUWIJXQYHC-UHFFFAOYSA-N
XLogP3.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-butyl-2-phenylpentanedioic acid
CID 67892428
3,3-diphenylpentanediamide
CID 141227643
(2R)-2-amino-2-tritylpentanedioic acid
CID 176719720
4-amino-4-methylsulfanyl-4-phenylbutanoic acid
CID 70122128
phosphane;6,6,6-triphenylhexanoic acid
CID 175595654
4-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]pentanoic acid
CID 119204659
4-hydroxy-6-oxo-4-phenacyl-6-phenylhexanoic acid
CID 175403925
3,4,4,4-tetrafluoro-3-phenylbutanoic acid
CID 84736567
3-amino-3-fluoro-3-phenylpropanoic acid
CID 70119965
4-hydroxy-4-(3-hydroxyphenyl)pentanoic acid
CID 66323839
4,4,4-trifluoro-3-hydroxy-3-phenylbutanoic acid
CID 3879446
4-cyano-4-phenylheptanoic acid
CID 13260830

Frequently Asked Questions

What is the IUPAC name of 3,3-diphenylhexanedioic acid?
The IUPAC name of 3,3-diphenylhexanedioic acid (CID 10469968) is 3,3-diphenylhexanedioic acid.
What is the SMILES notation for 3,3-diphenylhexanedioic acid?
The canonical SMILES for 3,3-diphenylhexanedioic acid is O=C(O)CCC(CC(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,3-diphenylhexanedioic acid?
The InChIKey is POGCKUWIJXQYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c19-16(20)11-12-18(13-17(21)22,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,20)(H,21,22).
What are the key properties of 3,3-diphenylhexanedioic acid?
3,3-diphenylhexanedioic acid has a molecular weight of 298.34 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenylhexanedioic acid is sourced from PubChem (CID 10469968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).