[(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate

C26H34O3 — CID 70251428

IUPAC[(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate
SMILESC[C@@H](COC(=O)CC(=O)CCCCCCCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H34O3/c1-22(19-24-16-10-6-11-17-24)21-29-26(28)20-25(27)18-12-4-2-3-7-13-23-14-8-5-9-15-23/h5-6,8-11,14-17,22H,2-4,7,12-13,18-21H2,1H3/t22-/m1/s1
InChIKeyXKCOOODIBAJTLI-JOCHJYFZSA-N
MW394.56 g/mol
LogP5.95
Rot. Bonds14

About [(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate

[(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate (PubChem CID 70251428) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is [(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate.

Molecular Properties

Compound Name[(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate
PubChem CID70251428
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name[(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate
SMILESC[C@@H](COC(=O)CC(=O)CCCCCCCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H34O3/c1-22(19-24-16-10-6-11-17-24)21-29-26(28)20-25(27)18-12-4-2-3-7-13-23-14-8-5-9-15-23/h5-6,8-11,14-17,22H,2-4,7,12-13,18-21H2,1H3/t22-/m1/s1
InChIKeyXKCOOODIBAJTLI-JOCHJYFZSA-N
XLogP5.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylnonyl 9-phenylnonanoate
CID 153439717
methyl 3-methyl-4-phenylbutanoate;methyl 3-methyl-6-phenylhexanoate;6-phenylhexanoic acid
CID 161176679
methyl 3-oxo-6-phenylhexanoate
CID 12701554
13-phenyltridecane-2,4-dione
CID 19792481
1,9-diphenylnonan-5-one
CID 23467830
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(5-phenylpentanoyloxy)propanoic acid
CID 71421892
methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate
CID 123314292
2-methyl-9-phenylnonan-3-one
CID 58366233
oxo-bis(2-oxo-7-phenylheptoxy)phosphanium
CID 70638473
(3-oxo-7-phenylheptyl) acetate
CID 175000203
2-methyl-7-phenylheptan-3-one
CID 13129845
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate?
The IUPAC name of [(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate (CID 70251428) is [(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate.
What is the SMILES notation for [(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate?
The canonical SMILES for [(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate is C[C@@H](COC(=O)CC(=O)CCCCCCCc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate?
The InChIKey is XKCOOODIBAJTLI-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34O3/c1-22(19-24-16-10-6-11-17-24)21-29-26(28)20-25(27)18-12-4-2-3-7-13-23-14-8-5-9-15-23/h5-6,8-11,14-17,22H,2-4,7,12-13,18-21H2,1H3/t22-/m1/s1.
What are the key properties of [(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate?
[(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate has a molecular weight of 394.56 g/mol, XLogP of 5.95, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate is sourced from PubChem (CID 70251428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).