phenyl 4,4-dimethylpentanoate

C13H18O2 — CID 58459416

IUPACphenyl 4,4-dimethylpentanoate
SMILESCC(C)(C)CCC(=O)Oc1ccccc1
InChIInChI=1S/C13H18O2/c1-13(2,3)10-9-12(14)15-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeySGDUEKCJTBKNLV-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.42
Rot. Bonds3

About phenyl 4,4-dimethylpentanoate

phenyl 4,4-dimethylpentanoate (PubChem CID 58459416) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is phenyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Namephenyl 4,4-dimethylpentanoate
PubChem CID58459416
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Namephenyl 4,4-dimethylpentanoate
SMILESCC(C)(C)CCC(=O)Oc1ccccc1
InChIInChI=1S/C13H18O2/c1-13(2,3)10-9-12(14)15-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeySGDUEKCJTBKNLV-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.42
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 6,6-dimethylheptanoate
CID 67351142
phenyl butanoate
CID 20354
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
diphenyl nonanedioate
CID 18428919
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl butanoate;phenyl propanoate
CID 139490117
phenyl propanoate
CID 161258381
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784

Frequently Asked Questions

What is the IUPAC name of phenyl 4,4-dimethylpentanoate?
The IUPAC name of phenyl 4,4-dimethylpentanoate (CID 58459416) is phenyl 4,4-dimethylpentanoate.
What is the SMILES notation for phenyl 4,4-dimethylpentanoate?
The canonical SMILES for phenyl 4,4-dimethylpentanoate is CC(C)(C)CCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4,4-dimethylpentanoate?
The InChIKey is SGDUEKCJTBKNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2,3)10-9-12(14)15-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of phenyl 4,4-dimethylpentanoate?
phenyl 4,4-dimethylpentanoate has a molecular weight of 206.29 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4,4-dimethylpentanoate is sourced from PubChem (CID 58459416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).