phenyl 3,5-dimethylheptanoate

C15H22O2 — CID 142632376

IUPACphenyl 3,5-dimethylheptanoate
SMILESCCC(C)CC(C)CC(=O)Oc1ccccc1
InChIInChI=1S/C15H22O2/c1-4-12(2)10-13(3)11-15(16)17-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyMXJQXFJNQFZJTJ-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.05
Rot. Bonds6

About phenyl 3,5-dimethylheptanoate

phenyl 3,5-dimethylheptanoate (PubChem CID 142632376) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is phenyl 3,5-dimethylheptanoate.

Molecular Properties

Compound Namephenyl 3,5-dimethylheptanoate
PubChem CID142632376
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namephenyl 3,5-dimethylheptanoate
SMILESCCC(C)CC(C)CC(=O)Oc1ccccc1
InChIInChI=1S/C15H22O2/c1-4-12(2)10-13(3)11-15(16)17-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyMXJQXFJNQFZJTJ-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.05
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-hydroxybutanoate
CID 15128113
phenyl 3-methylundecanoate
CID 175110466
diphenyl 2-methylbutanedioate
CID 19419895
phenyl 3,7-dimethyloct-6-enoate
CID 142994428
phenyl propanoate
CID 161258381
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
CID 161494205
CID 161494205
(2-formylphenyl) 3-methylpentanoate
CID 145320755
phenyl 3-hydroxyheptanoate
CID 174418768
phenyl 3-ethylpentadecanoate
CID 70007424
phenyl 3-(2-phenylethyl)hexanoate
CID 57078711
phenyl butanoate
CID 20354

Frequently Asked Questions

What is the IUPAC name of phenyl 3,5-dimethylheptanoate?
The IUPAC name of phenyl 3,5-dimethylheptanoate (CID 142632376) is phenyl 3,5-dimethylheptanoate.
What is the SMILES notation for phenyl 3,5-dimethylheptanoate?
The canonical SMILES for phenyl 3,5-dimethylheptanoate is CCC(C)CC(C)CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3,5-dimethylheptanoate?
The InChIKey is MXJQXFJNQFZJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-12(2)10-13(3)11-15(16)17-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3.
What are the key properties of phenyl 3,5-dimethylheptanoate?
phenyl 3,5-dimethylheptanoate has a molecular weight of 234.34 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3,5-dimethylheptanoate is sourced from PubChem (CID 142632376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).