phenyl 2-butan-2-yl-4,4-dimethylpentanoate

C17H26O2 — CID 123763642

IUPACphenyl 2-butan-2-yl-4,4-dimethylpentanoate
SMILESCCC(C)C(CC(C)(C)C)C(=O)Oc1ccccc1
InChIInChI=1S/C17H26O2/c1-6-13(2)15(12-17(3,4)5)16(18)19-14-10-8-7-9-11-14/h7-11,13,15H,6,12H2,1-5H3
InChIKeyAGPBFYIUVRJKHM-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.69
Rot. Bonds5

About phenyl 2-butan-2-yl-4,4-dimethylpentanoate

phenyl 2-butan-2-yl-4,4-dimethylpentanoate (PubChem CID 123763642) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is phenyl 2-butan-2-yl-4,4-dimethylpentanoate.

Molecular Properties

Compound Namephenyl 2-butan-2-yl-4,4-dimethylpentanoate
PubChem CID123763642
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namephenyl 2-butan-2-yl-4,4-dimethylpentanoate
SMILESCCC(C)C(CC(C)(C)C)C(=O)Oc1ccccc1
InChIInChI=1S/C17H26O2/c1-6-13(2)15(12-17(3,4)5)16(18)19-14-10-8-7-9-11-14/h7-11,13,15H,6,12H2,1-5H3
InChIKeyAGPBFYIUVRJKHM-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
phenyl 3-bromo-2-methylpentanoate
CID 151877652
phenyl 2-ethyl-3-hydroxyheptanoate
CID 10106163
phenyl 2-tert-butylhexanoate
CID 67352246
phenyl 2-(aminomethyl)butanoate
CID 174556274
phenyl 2-ethyl-4-hydroxypentanoate
CID 174662831
phenyl 2-ethylhexanoate
CID 11106897
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
phenyl 2-fluoro-3,3-dimethylbutanoate
CID 139826816
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
phenyl 2-ethyloctanoate
CID 54211656
phenyl 2-[4-(trifluoromethyl)phenyl]propanoate
CID 174831640

Frequently Asked Questions

What is the IUPAC name of phenyl 2-butan-2-yl-4,4-dimethylpentanoate?
The IUPAC name of phenyl 2-butan-2-yl-4,4-dimethylpentanoate (CID 123763642) is phenyl 2-butan-2-yl-4,4-dimethylpentanoate.
What is the SMILES notation for phenyl 2-butan-2-yl-4,4-dimethylpentanoate?
The canonical SMILES for phenyl 2-butan-2-yl-4,4-dimethylpentanoate is CCC(C)C(CC(C)(C)C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-butan-2-yl-4,4-dimethylpentanoate?
The InChIKey is AGPBFYIUVRJKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-6-13(2)15(12-17(3,4)5)16(18)19-14-10-8-7-9-11-14/h7-11,13,15H,6,12H2,1-5H3.
What are the key properties of phenyl 2-butan-2-yl-4,4-dimethylpentanoate?
phenyl 2-butan-2-yl-4,4-dimethylpentanoate has a molecular weight of 262.39 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-butan-2-yl-4,4-dimethylpentanoate is sourced from PubChem (CID 123763642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).