(2,3-dimethylphenyl)methyl butanoate

C13H18O2 — CID 71330458

IUPAC(2,3-dimethylphenyl)methyl butanoate
SMILESCCCC(=O)OCc1cccc(C)c1C
InChIInChI=1S/C13H18O2/c1-4-6-13(14)15-9-12-8-5-7-10(2)11(12)3/h5,7-8H,4,6,9H2,1-3H3
InChIKeyGNVFRFUNHJPTAY-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.15
Rot. Bonds4

About (2,3-dimethylphenyl)methyl butanoate

(2,3-dimethylphenyl)methyl butanoate (PubChem CID 71330458) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (2,3-dimethylphenyl)methyl butanoate.

Molecular Properties

Compound Name(2,3-dimethylphenyl)methyl butanoate
PubChem CID71330458
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(2,3-dimethylphenyl)methyl butanoate
SMILESCCCC(=O)OCc1cccc(C)c1C
InChIInChI=1S/C13H18O2/c1-4-6-13(14)15-9-12-8-5-7-10(2)11(12)3/h5,7-8H,4,6,9H2,1-3H3
InChIKeyGNVFRFUNHJPTAY-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl)methyl butanoate?
The IUPAC name of (2,3-dimethylphenyl)methyl butanoate (CID 71330458) is (2,3-dimethylphenyl)methyl butanoate.
What is the SMILES notation for (2,3-dimethylphenyl)methyl butanoate?
The canonical SMILES for (2,3-dimethylphenyl)methyl butanoate is CCCC(=O)OCc1cccc(C)c1C.
What is the InChIKey of (2,3-dimethylphenyl)methyl butanoate?
The InChIKey is GNVFRFUNHJPTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-6-13(14)15-9-12-8-5-7-10(2)11(12)3/h5,7-8H,4,6,9H2,1-3H3.
What are the key properties of (2,3-dimethylphenyl)methyl butanoate?
(2,3-dimethylphenyl)methyl butanoate has a molecular weight of 206.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl)methyl butanoate is sourced from PubChem (CID 71330458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).