octan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate

C24H32O3 — CID 142578407

IUPACoctan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate
SMILESCCCCCC(CC)OC(=O)C(CO)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H32O3/c1-3-5-8-17-22(4-2)27-23(26)24(19-25,21-15-11-7-12-16-21)18-20-13-9-6-10-14-20/h6-7,9-16,22,25H,3-5,8,17-19H2,1-2H3
InChIKeyBBHSMYYIEJZHEP-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.06
Rot. Bonds11

About octan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate

octan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate (PubChem CID 142578407) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is octan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Nameoctan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate
PubChem CID142578407
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Nameoctan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate
SMILESCCCCCC(CC)OC(=O)C(CO)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H32O3/c1-3-5-8-17-22(4-2)27-23(26)24(19-25,21-15-11-7-12-16-21)18-20-13-9-6-10-14-20/h6-7,9-16,22,25H,3-5,8,17-19H2,1-2H3
InChIKeyBBHSMYYIEJZHEP-UHFFFAOYSA-N
XLogP5.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octan-3-yl 2-[(3-chlorophenyl)methyl]-3-hydroxy-2-phenylpropanoate
CID 175036101
CID 174402343
CID 174402343
octan-3-yl benzoate
CID 12820016
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
1-phenylnonan-4-yl hydrogen carbonate
CID 67178650
1-phenylpentadecan-7-yl hydrogen carbonate
CID 67178943
13-phenyltridecan-6-yl hydrogen carbonate
CID 67181193
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
CID 162337971
tridecan-3-yl 2-phenylsulfanylacetate
CID 531678
octan-3-yl 2-methyl-3-phenylprop-2-enoate
CID 141377253
octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride
CID 175184426

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate?
The IUPAC name of octan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate (CID 142578407) is octan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for octan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate?
The canonical SMILES for octan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate is CCCCCC(CC)OC(=O)C(CO)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of octan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate?
The InChIKey is BBHSMYYIEJZHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-3-5-8-17-22(4-2)27-23(26)24(19-25,21-15-11-7-12-16-21)18-20-13-9-6-10-14-20/h6-7,9-16,22,25H,3-5,8,17-19H2,1-2H3.
What are the key properties of octan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate?
octan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate has a molecular weight of 368.52 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2-benzyl-3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 142578407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).