phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate

C18H28O2 — CID 54311201

IUPACphenyl 2-ethyl-2,3,4,4-tetramethylhexanoate
SMILESCCC(C)(C)C(C)C(C)(CC)C(=O)Oc1ccccc1
InChIInChI=1S/C18H28O2/c1-7-17(4,5)14(3)18(6,8-2)16(19)20-15-12-10-9-11-13-15/h9-14H,7-8H2,1-6H3
InChIKeySKZUWFJFPKKCJA-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.08
Rot. Bonds6

About phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate

phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate (PubChem CID 54311201) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate.

Molecular Properties

Compound Namephenyl 2-ethyl-2,3,4,4-tetramethylhexanoate
PubChem CID54311201
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Namephenyl 2-ethyl-2,3,4,4-tetramethylhexanoate
SMILESCCC(C)(C)C(C)C(C)(CC)C(=O)Oc1ccccc1
InChIInChI=1S/C18H28O2/c1-7-17(4,5)14(3)18(6,8-2)16(19)20-15-12-10-9-11-13-15/h9-14H,7-8H2,1-6H3
InChIKeySKZUWFJFPKKCJA-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.08
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 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate
CID 174943940
phenyl 2,2,4-trimethyl-3-oxopentanoate
CID 11310865
1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate
CID 174386142
phenyl 2-amino-2-methylpropanoate
CID 22002021
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
2-methyl-2-(phenoxycarbonylamino)butanoic acid
CID 79793085
1-phenoxyethenyl 2,2-dimethylbutanoate
CID 59935191
diphenyl oxalate;ethane
CID 162013592
phenyl 2-ethyl-2,3-diphenylhexanoate
CID 175011025
phenyl (2R)-2-amino-2-phenylpropanoate
CID 142678159
diphenyl 2-methyl-2-methylsulfonylpropanedioate
CID 44634248
phenyl 2-butan-2-yl-4,4-dimethylpentanoate
CID 123763642

Frequently Asked Questions

What is the IUPAC name of phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate?
The IUPAC name of phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate (CID 54311201) is phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate.
What is the SMILES notation for phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate?
The canonical SMILES for phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate is CCC(C)(C)C(C)C(C)(CC)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate?
The InChIKey is SKZUWFJFPKKCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-7-17(4,5)14(3)18(6,8-2)16(19)20-15-12-10-9-11-13-15/h9-14H,7-8H2,1-6H3.
What are the key properties of phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate?
phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate has a molecular weight of 276.42 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate is sourced from PubChem (CID 54311201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).