2,2-bis(3-phenylpropanoyl)hexanoic acid

C24H28O4 — CID 67277107

IUPAC2,2-bis(3-phenylpropanoyl)hexanoic acid
SMILESCCCCC(C(=O)O)(C(=O)CCc1ccccc1)C(=O)CCc1ccccc1
InChIInChI=1S/C24H28O4/c1-2-3-18-24(23(27)28,21(25)16-14-19-10-6-4-7-11-19)22(26)17-15-20-12-8-5-9-13-20/h4-13H,2-3,14-18H2,1H3,(H,27,28)
InChIKeyKXCUJBRUDKFBGG-UHFFFAOYSA-N
MW380.48 g/mol
LogP4.65
Rot. Bonds12

About 2,2-bis(3-phenylpropanoyl)hexanoic acid

2,2-bis(3-phenylpropanoyl)hexanoic acid (PubChem CID 67277107) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 2,2-bis(3-phenylpropanoyl)hexanoic acid.

Molecular Properties

Compound Name2,2-bis(3-phenylpropanoyl)hexanoic acid
PubChem CID67277107
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name2,2-bis(3-phenylpropanoyl)hexanoic acid
SMILESCCCCC(C(=O)O)(C(=O)CCc1ccccc1)C(=O)CCc1ccccc1
InChIInChI=1S/C24H28O4/c1-2-3-18-24(23(27)28,21(25)16-14-19-10-6-4-7-11-19)22(26)17-15-20-12-8-5-9-13-20/h4-13H,2-3,14-18H2,1H3,(H,27,28)
InChIKeyKXCUJBRUDKFBGG-UHFFFAOYSA-N
XLogP4.65
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

azane;2,2-bis(3-phenylpropanoyl)hexanoic acid
CID 67277106
4-methoxy-4-methyl-1-phenyldecane-3,5-dione
CID 86033268
butylbenzene;carbonic acid
CID 158278492
pentane-1,1,1-tricarboxylic acid
CID 19386814
2-ethynyl-2-(2-phenylethyl)hexanoic acid
CID 118039929
1-phenylnonane-3,5-dione
CID 14763643
carbonic acid;pentylbenzene
CID 157127683
2-dodecyl-2-(3-phenylpropyl)propanedioic acid
CID 139782878
(2R)-2-ethyl-2-hydroxy-5-phenylpentanoic acid
CID 70212067
3-methyl-1-phenylheptan-3-amine
CID 121493813
1,1,1,4-tetraphenylbutan-2-one
CID 140502086
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-phenylpropanoyl)hexanoic acid?
The IUPAC name of 2,2-bis(3-phenylpropanoyl)hexanoic acid (CID 67277107) is 2,2-bis(3-phenylpropanoyl)hexanoic acid.
What is the SMILES notation for 2,2-bis(3-phenylpropanoyl)hexanoic acid?
The canonical SMILES for 2,2-bis(3-phenylpropanoyl)hexanoic acid is CCCCC(C(=O)O)(C(=O)CCc1ccccc1)C(=O)CCc1ccccc1.
What is the InChIKey of 2,2-bis(3-phenylpropanoyl)hexanoic acid?
The InChIKey is KXCUJBRUDKFBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-2-3-18-24(23(27)28,21(25)16-14-19-10-6-4-7-11-19)22(26)17-15-20-12-8-5-9-13-20/h4-13H,2-3,14-18H2,1H3,(H,27,28).
What are the key properties of 2,2-bis(3-phenylpropanoyl)hexanoic acid?
2,2-bis(3-phenylpropanoyl)hexanoic acid has a molecular weight of 380.48 g/mol, XLogP of 4.65, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-phenylpropanoyl)hexanoic acid is sourced from PubChem (CID 67277107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).