phenyl 6,6-dimethylheptanoate

C15H22O2 — CID 67351142

IUPACphenyl 6,6-dimethylheptanoate
SMILESCC(C)(C)CCCCC(=O)Oc1ccccc1
InChIInChI=1S/C15H22O2/c1-15(2,3)12-8-7-11-14(16)17-13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKeyMCWPPZQCGJIUGB-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.20
Rot. Bonds5

About phenyl 6,6-dimethylheptanoate

phenyl 6,6-dimethylheptanoate (PubChem CID 67351142) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is phenyl 6,6-dimethylheptanoate.

Molecular Properties

Compound Namephenyl 6,6-dimethylheptanoate
PubChem CID67351142
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namephenyl 6,6-dimethylheptanoate
SMILESCC(C)(C)CCCCC(=O)Oc1ccccc1
InChIInChI=1S/C15H22O2/c1-15(2,3)12-8-7-11-14(16)17-13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKeyMCWPPZQCGJIUGB-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

phenyl 4,4-dimethylpentanoate
CID 58459416
diphenyl nonanedioate
CID 18428919
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
(2-butanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024927

Frequently Asked Questions

What is the IUPAC name of phenyl 6,6-dimethylheptanoate?
The IUPAC name of phenyl 6,6-dimethylheptanoate (CID 67351142) is phenyl 6,6-dimethylheptanoate.
What is the SMILES notation for phenyl 6,6-dimethylheptanoate?
The canonical SMILES for phenyl 6,6-dimethylheptanoate is CC(C)(C)CCCCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 6,6-dimethylheptanoate?
The InChIKey is MCWPPZQCGJIUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-15(2,3)12-8-7-11-14(16)17-13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3.
What are the key properties of phenyl 6,6-dimethylheptanoate?
phenyl 6,6-dimethylheptanoate has a molecular weight of 234.34 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6,6-dimethylheptanoate is sourced from PubChem (CID 67351142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).