(4-phenylmethoxyphenyl) 2,2-dimethylheptanoate

C22H28O3 — CID 118334741

IUPAC(4-phenylmethoxyphenyl) 2,2-dimethylheptanoate
SMILESCCCCCC(C)(C)C(=O)Oc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H28O3/c1-4-5-9-16-22(2,3)21(23)25-20-14-12-19(13-15-20)24-17-18-10-7-6-8-11-18/h6-8,10-15H,4-5,9,16-17H2,1-3H3
InChIKeyCFNIUIBUSNKTRH-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.78
Rot. Bonds9

About (4-phenylmethoxyphenyl) 2,2-dimethylheptanoate

(4-phenylmethoxyphenyl) 2,2-dimethylheptanoate (PubChem CID 118334741) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) 2,2-dimethylheptanoate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl) 2,2-dimethylheptanoate
PubChem CID118334741
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(4-phenylmethoxyphenyl) 2,2-dimethylheptanoate
SMILESCCCCCC(C)(C)C(=O)Oc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H28O3/c1-4-5-9-16-22(2,3)21(23)25-20-14-12-19(13-15-20)24-17-18-10-7-6-8-11-18/h6-8,10-15H,4-5,9,16-17H2,1-3H3
InChIKeyCFNIUIBUSNKTRH-UHFFFAOYSA-N
XLogP5.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804
phenoxymethylbenzene;tetradecane
CID 175006528
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826
[(6S,8S)-7-oxo-8-(4-phenylmethoxybenzoyl)oxy-6,8-bis(2,2,2-trifluoroethyl)tridecan-6-yl] 4-phenylmethoxybenzoate
CID 139665011
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
benzyl 8-hydroxy-2,2,14,14-tetramethyl-15-oxohexadecanoate;diphenyl 8-hydroxy-2,2,14,14-tetramethylpentadecanedioate
CID 91144765
2-ethoxy-2-methyl-N-(4-phenylmethoxyphenyl)hexanamide
CID 133246665
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047
(4-phenylmethoxyphenyl) 4-(4-tert-butylphenoxy)butanoate
CID 19184489

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl) 2,2-dimethylheptanoate?
The IUPAC name of (4-phenylmethoxyphenyl) 2,2-dimethylheptanoate (CID 118334741) is (4-phenylmethoxyphenyl) 2,2-dimethylheptanoate.
What is the SMILES notation for (4-phenylmethoxyphenyl) 2,2-dimethylheptanoate?
The canonical SMILES for (4-phenylmethoxyphenyl) 2,2-dimethylheptanoate is CCCCCC(C)(C)C(=O)Oc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (4-phenylmethoxyphenyl) 2,2-dimethylheptanoate?
The InChIKey is CFNIUIBUSNKTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-4-5-9-16-22(2,3)21(23)25-20-14-12-19(13-15-20)24-17-18-10-7-6-8-11-18/h6-8,10-15H,4-5,9,16-17H2,1-3H3.
What are the key properties of (4-phenylmethoxyphenyl) 2,2-dimethylheptanoate?
(4-phenylmethoxyphenyl) 2,2-dimethylheptanoate has a molecular weight of 340.46 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl) 2,2-dimethylheptanoate is sourced from PubChem (CID 118334741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).