(4-dimethoxyboranylphenyl)methyl propanoate

C12H17BO4 — CID 100941344

IUPAC(4-dimethoxyboranylphenyl)methyl propanoate
SMILESCCC(=O)OCc1ccc(B(OC)OC)cc1
InChIInChI=1S/C12H17BO4/c1-4-12(14)17-9-10-5-7-11(8-6-10)13(15-2)16-3/h5-8H,4,9H2,1-3H3
InChIKeyTWPPTJZYOVPHMY-UHFFFAOYSA-N
MW236.08 g/mol
LogP1.13
Rot. Bonds6

About (4-dimethoxyboranylphenyl)methyl propanoate

(4-dimethoxyboranylphenyl)methyl propanoate (PubChem CID 100941344) has the molecular formula C12H17BO4 and a molecular weight of 236.08 g/mol. Its IUPAC name is (4-dimethoxyboranylphenyl)methyl propanoate.

Molecular Properties

Compound Name(4-dimethoxyboranylphenyl)methyl propanoate
PubChem CID100941344
Molecular FormulaC12H17BO4
Molecular Weight236.08 g/mol
Exact Mass236.12
IUPAC Name(4-dimethoxyboranylphenyl)methyl propanoate
SMILESCCC(=O)OCc1ccc(B(OC)OC)cc1
InChIInChI=1S/C12H17BO4/c1-4-12(14)17-9-10-5-7-11(8-6-10)13(15-2)16-3/h5-8H,4,9H2,1-3H3
InChIKeyTWPPTJZYOVPHMY-UHFFFAOYSA-N
XLogP1.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)phenyl]methyl propanoate
CID 166101936
benzyl propanoate;hydrochloride
CID 140986165
(4-propan-2-yloxyphenyl)methyl propanoate
CID 130434136
benzyl propanoate;methyl benzoate
CID 70307580
(4-ethylphenyl)methyl 2-aminoacetate
CID 94253757
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
benzyl propanoate;butyl propanoate
CID 19966788
benzyl 4-propanoyloxybutanoate
CID 163613543
benzyl butanoate;propanoic acid
CID 175271849
[4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate
CID 15361604
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
(2-amino-4-pyridinyl)methyl propanoate
CID 166101515

Frequently Asked Questions

What is the IUPAC name of (4-dimethoxyboranylphenyl)methyl propanoate?
The IUPAC name of (4-dimethoxyboranylphenyl)methyl propanoate (CID 100941344) is (4-dimethoxyboranylphenyl)methyl propanoate.
What is the SMILES notation for (4-dimethoxyboranylphenyl)methyl propanoate?
The canonical SMILES for (4-dimethoxyboranylphenyl)methyl propanoate is CCC(=O)OCc1ccc(B(OC)OC)cc1.
What is the InChIKey of (4-dimethoxyboranylphenyl)methyl propanoate?
The InChIKey is TWPPTJZYOVPHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO4/c1-4-12(14)17-9-10-5-7-11(8-6-10)13(15-2)16-3/h5-8H,4,9H2,1-3H3.
What are the key properties of (4-dimethoxyboranylphenyl)methyl propanoate?
(4-dimethoxyboranylphenyl)methyl propanoate has a molecular weight of 236.08 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dimethoxyboranylphenyl)methyl propanoate is sourced from PubChem (CID 100941344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).