(2-formylphenyl) 3-methylpentanoate

C13H16O3 — CID 145320755

IUPAC(2-formylphenyl) 3-methylpentanoate
SMILESCCC(C)CC(=O)Oc1ccccc1C=O
InChIInChI=1S/C13H16O3/c1-3-10(2)8-13(15)16-12-7-5-4-6-11(12)9-14/h4-7,9-10H,3,8H2,1-2H3
InChIKeyMTNAMEIXPCTXIF-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.84
Rot. Bonds5

About (2-formylphenyl) 3-methylpentanoate

(2-formylphenyl) 3-methylpentanoate (PubChem CID 145320755) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2-formylphenyl) 3-methylpentanoate.

Molecular Properties

Compound Name(2-formylphenyl) 3-methylpentanoate
PubChem CID145320755
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(2-formylphenyl) 3-methylpentanoate
SMILESCCC(C)CC(=O)Oc1ccccc1C=O
InChIInChI=1S/C13H16O3/c1-3-10(2)8-13(15)16-12-7-5-4-6-11(12)9-14/h4-7,9-10H,3,8H2,1-2H3
InChIKeyMTNAMEIXPCTXIF-UHFFFAOYSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-formylphenyl) but-3-enoate
CID 24823455
2-(2-formylphenoxy)butanamide
CID 62900622
phenyl 3,5-dimethylheptanoate
CID 142632376
(2-formylphenyl) 5-hydroxypentanoate
CID 87706560
2-(3-oxobutan-2-yloxy)benzaldehyde
CID 23468859
methyl 2-(2-formylphenoxy)acetate
CID 5151625
ethyl 2-fluoro-2-(2-formylphenoxy)acetate
CID 146450641
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
(2-formylphenyl) 2-(3-ethylphenoxy)acetate
CID 39199858
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608944
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608938
(2-formylphenyl) hept-6-enoate
CID 87432029

Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl) 3-methylpentanoate?
The IUPAC name of (2-formylphenyl) 3-methylpentanoate (CID 145320755) is (2-formylphenyl) 3-methylpentanoate.
What is the SMILES notation for (2-formylphenyl) 3-methylpentanoate?
The canonical SMILES for (2-formylphenyl) 3-methylpentanoate is CCC(C)CC(=O)Oc1ccccc1C=O.
What is the InChIKey of (2-formylphenyl) 3-methylpentanoate?
The InChIKey is MTNAMEIXPCTXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-10(2)8-13(15)16-12-7-5-4-6-11(12)9-14/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of (2-formylphenyl) 3-methylpentanoate?
(2-formylphenyl) 3-methylpentanoate has a molecular weight of 220.27 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl) 3-methylpentanoate is sourced from PubChem (CID 145320755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).