hexyl 3-methoxy-2,2-diphenylpropanoate

C22H28O3 — CID 137478928

IUPAChexyl 3-methoxy-2,2-diphenylpropanoate
SMILESCCCCCCOC(=O)C(COC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28O3/c1-3-4-5-12-17-25-21(23)22(18-24-2,19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6-11,13-16H,3-5,12,17-18H2,1-2H3
InChIKeyNFDSZMSWFOHYCG-UHFFFAOYSA-N
MW340.46 g/mol
LogP4.74
Rot. Bonds10

About hexyl 3-methoxy-2,2-diphenylpropanoate

hexyl 3-methoxy-2,2-diphenylpropanoate (PubChem CID 137478928) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is hexyl 3-methoxy-2,2-diphenylpropanoate.

Molecular Properties

Compound Namehexyl 3-methoxy-2,2-diphenylpropanoate
PubChem CID137478928
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Namehexyl 3-methoxy-2,2-diphenylpropanoate
SMILESCCCCCCOC(=O)C(COC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28O3/c1-3-4-5-12-17-25-21(23)22(18-24-2,19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6-11,13-16H,3-5,12,17-18H2,1-2H3
InChIKeyNFDSZMSWFOHYCG-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 141071609
butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate
CID 69369162
butyl 2,2-dibromo-2-phenylacetate
CID 67401521
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate
CID 69369426
butyl 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701
dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989450
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
1-O-dodecyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703207
1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703204
1-O-nonyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703205
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104

Frequently Asked Questions

What is the IUPAC name of hexyl 3-methoxy-2,2-diphenylpropanoate?
The IUPAC name of hexyl 3-methoxy-2,2-diphenylpropanoate (CID 137478928) is hexyl 3-methoxy-2,2-diphenylpropanoate.
What is the SMILES notation for hexyl 3-methoxy-2,2-diphenylpropanoate?
The canonical SMILES for hexyl 3-methoxy-2,2-diphenylpropanoate is CCCCCCOC(=O)C(COC)(c1ccccc1)c1ccccc1.
What is the InChIKey of hexyl 3-methoxy-2,2-diphenylpropanoate?
The InChIKey is NFDSZMSWFOHYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-3-4-5-12-17-25-21(23)22(18-24-2,19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6-11,13-16H,3-5,12,17-18H2,1-2H3.
What are the key properties of hexyl 3-methoxy-2,2-diphenylpropanoate?
hexyl 3-methoxy-2,2-diphenylpropanoate has a molecular weight of 340.46 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-methoxy-2,2-diphenylpropanoate is sourced from PubChem (CID 137478928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).