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

C24H31NO4 — CID 67277106

IUPACazane;2,2-bis(3-phenylpropanoyl)hexanoic acid
SMILESCCCCC(C(=O)O)(C(=O)CCc1ccccc1)C(=O)CCc1ccccc1.N
InChIInChI=1S/C24H28O4.H3N/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);1H3
InChIKeyJRBDTRGBQLYGIQ-UHFFFAOYSA-N
MW397.51 g/mol
LogP4.81
Rot. Bonds12

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

azane;2,2-bis(3-phenylpropanoyl)hexanoic acid (PubChem CID 67277106) has the molecular formula C24H31NO4 and a molecular weight of 397.51 g/mol. Its IUPAC name is azane;2,2-bis(3-phenylpropanoyl)hexanoic acid.

Molecular Properties

Compound Nameazane;2,2-bis(3-phenylpropanoyl)hexanoic acid
PubChem CID67277106
Molecular FormulaC24H31NO4
Molecular Weight397.51 g/mol
Exact Mass397.23
IUPAC Nameazane;2,2-bis(3-phenylpropanoyl)hexanoic acid
SMILESCCCCC(C(=O)O)(C(=O)CCc1ccccc1)C(=O)CCc1ccccc1.N
InChIInChI=1S/C24H28O4.H3N/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);1H3
InChIKeyJRBDTRGBQLYGIQ-UHFFFAOYSA-N
XLogP4.81
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(3-phenylpropanoyl)hexanoic acid
CID 67277107
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 azane;2,2-bis(3-phenylpropanoyl)hexanoic acid?
The IUPAC name of azane;2,2-bis(3-phenylpropanoyl)hexanoic acid (CID 67277106) is azane;2,2-bis(3-phenylpropanoyl)hexanoic acid.
What is the SMILES notation for azane;2,2-bis(3-phenylpropanoyl)hexanoic acid?
The canonical SMILES for azane;2,2-bis(3-phenylpropanoyl)hexanoic acid is CCCCC(C(=O)O)(C(=O)CCc1ccccc1)C(=O)CCc1ccccc1.N.
What is the InChIKey of azane;2,2-bis(3-phenylpropanoyl)hexanoic acid?
The InChIKey is JRBDTRGBQLYGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4.H3N/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);1H3.
What are the key properties of azane;2,2-bis(3-phenylpropanoyl)hexanoic acid?
azane;2,2-bis(3-phenylpropanoyl)hexanoic acid has a molecular weight of 397.51 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,2-bis(3-phenylpropanoyl)hexanoic acid is sourced from PubChem (CID 67277106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).