2,6-dimethylheptan-2-yl 2-phenylacetate

C17H26O2 — CID 154628411

IUPAC2,6-dimethylheptan-2-yl 2-phenylacetate
SMILESCC(C)CCCC(C)(C)OC(=O)Cc1ccccc1
InChIInChI=1S/C17H26O2/c1-14(2)9-8-12-17(3,4)19-16(18)13-15-10-6-5-7-11-15/h5-7,10-11,14H,8-9,12-13H2,1-4H3
InChIKeyBXYJPIPTYPYGER-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.38
Rot. Bonds7

About 2,6-dimethylheptan-2-yl 2-phenylacetate

2,6-dimethylheptan-2-yl 2-phenylacetate (PubChem CID 154628411) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2,6-dimethylheptan-2-yl 2-phenylacetate.

Molecular Properties

Compound Name2,6-dimethylheptan-2-yl 2-phenylacetate
PubChem CID154628411
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2,6-dimethylheptan-2-yl 2-phenylacetate
SMILESCC(C)CCCC(C)(C)OC(=O)Cc1ccccc1
InChIInChI=1S/C17H26O2/c1-14(2)9-8-12-17(3,4)19-16(18)13-15-10-6-5-7-11-15/h5-7,10-11,14H,8-9,12-13H2,1-4H3
InChIKeyBXYJPIPTYPYGER-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylundecan-2-yl 2-phenylacetate
CID 139889073
3-methylbutyl 2-phenylacetate
CID 7600
(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 2-phenylacetate
CID 101159209
N-[(2R)-6-methylheptan-2-yl]-2-phenylacetamide
CID 2423706
3-(3-methylbutylamino)propyl 2-phenylacetate
CID 82531995
(2-methyl-5-phenylpentan-2-yl) hydrogen carbonate
CID 150202343
CID 172801156
CID 172801156
benzyl (2S)-2,5-dimethyl-5-(2-methylpropanoyloxy)hexanoate
CID 167076108
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
(2-methyl-5-phenylpentan-2-yl) benzoate
CID 118040368
tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate
CID 173141327
oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-2-yl 2-phenylacetate?
The IUPAC name of 2,6-dimethylheptan-2-yl 2-phenylacetate (CID 154628411) is 2,6-dimethylheptan-2-yl 2-phenylacetate.
What is the SMILES notation for 2,6-dimethylheptan-2-yl 2-phenylacetate?
The canonical SMILES for 2,6-dimethylheptan-2-yl 2-phenylacetate is CC(C)CCCC(C)(C)OC(=O)Cc1ccccc1.
What is the InChIKey of 2,6-dimethylheptan-2-yl 2-phenylacetate?
The InChIKey is BXYJPIPTYPYGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-14(2)9-8-12-17(3,4)19-16(18)13-15-10-6-5-7-11-15/h5-7,10-11,14H,8-9,12-13H2,1-4H3.
What are the key properties of 2,6-dimethylheptan-2-yl 2-phenylacetate?
2,6-dimethylheptan-2-yl 2-phenylacetate has a molecular weight of 262.39 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptan-2-yl 2-phenylacetate is sourced from PubChem (CID 154628411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).