boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate

C20H35BO6 — CID 69369426

IUPACboric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate
SMILESCCCCCCCOC(=O)C(O)(c1ccccc1)C(CC)CC.OB(O)O
InChIInChI=1S/C20H32O3.BH3O3/c1-4-7-8-9-13-16-23-19(21)20(22,17(5-2)6-3)18-14-11-10-12-15-18;2-1(3)4/h10-12,14-15,17,22H,4-9,13,16H2,1-3H3;2-4H
InChIKeyJRXLWNYIDFAWNE-UHFFFAOYSA-N
MW382.31 g/mol
LogP2.77
Rot. Bonds11

About boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate

boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate (PubChem CID 69369426) has the molecular formula C20H35BO6 and a molecular weight of 382.31 g/mol. Its IUPAC name is boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate.

Molecular Properties

Compound Nameboric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate
PubChem CID69369426
Molecular FormulaC20H35BO6
Molecular Weight382.31 g/mol
Exact Mass382.25
IUPAC Nameboric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate
SMILESCCCCCCCOC(=O)C(O)(c1ccccc1)C(CC)CC.OB(O)O
InChIInChI=1S/C20H32O3.BH3O3/c1-4-7-8-9-13-16-23-19(21)20(22,17(5-2)6-3)18-14-11-10-12-15-18;2-1(3)4/h10-12,14-15,17,22H,4-9,13,16H2,1-3H3;2-4H
InChIKeyJRXLWNYIDFAWNE-UHFFFAOYSA-N
XLogP2.77
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate
CID 69369162
hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 141071609
hexyl 3-methoxy-2,2-diphenylpropanoate
CID 137478928
butyl 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701
butyl 2,2-dibromo-2-phenylacetate
CID 67401521
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride
CID 27276
octadecyl 2-tert-butyl-2-hydroxy-4,4-dimethyl-3-phenylpentanoate
CID 54485197
nonyl 2-phenylbutanoate
CID 91710335
hexyl (2R)-2-phenylbutanoate
CID 10729236
dihexyl 2-phenylpropanedioate
CID 19931020

Frequently Asked Questions

What is the IUPAC name of boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate?
The IUPAC name of boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate (CID 69369426) is boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate.
What is the SMILES notation for boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate?
The canonical SMILES for boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate is CCCCCCCOC(=O)C(O)(c1ccccc1)C(CC)CC.OB(O)O.
What is the InChIKey of boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate?
The InChIKey is JRXLWNYIDFAWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3.BH3O3/c1-4-7-8-9-13-16-23-19(21)20(22,17(5-2)6-3)18-14-11-10-12-15-18;2-1(3)4/h10-12,14-15,17,22H,4-9,13,16H2,1-3H3;2-4H.
What are the key properties of boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate?
boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate has a molecular weight of 382.31 g/mol, XLogP of 2.77, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate is sourced from PubChem (CID 69369426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).