4-methylphenol;propyl propanoate

C13H20O3 — CID 174290139

IUPAC4-methylphenol;propyl propanoate
SMILESCCCOC(=O)CC.Cc1ccc(O)cc1
InChIInChI=1S/C7H8O.C6H12O2/c1-6-2-4-7(8)5-3-6;1-3-5-8-6(7)4-2/h2-5,8H,1H3;3-5H2,1-2H3
InChIKeyCVOCCCBJPJKBPO-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.05
Rot. Bonds3

About 4-methylphenol;propyl propanoate

4-methylphenol;propyl propanoate (PubChem CID 174290139) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-methylphenol;propyl propanoate.

Molecular Properties

Compound Name4-methylphenol;propyl propanoate
PubChem CID174290139
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4-methylphenol;propyl propanoate
SMILESCCCOC(=O)CC.Cc1ccc(O)cc1
InChIInChI=1S/C7H8O.C6H12O2/c1-6-2-4-7(8)5-3-6;1-3-5-8-6(7)4-2/h2-5,8H,1H3;3-5H2,1-2H3
InChIKeyCVOCCCBJPJKBPO-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

pent-2-ene;propyl 4-hydroxybenzoate;propyl propanoate
CID 174491350
ethyl propanoate;2-(4-methylphenyl)ethyl propanoate
CID 156540203
propyl 2-(4-hydroxyanilino)acetate
CID 22630351
propyl 3-hydroxy-3-(4-methylphenyl)propanoate
CID 73003884
propyl 4-hydroxybenzoate
CID 66683808
2-(4-methylphenyl)ethyl 3-(4-hydroxyphenyl)propanoate
CID 58446609
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
6-[4-(4-methylphenyl)phenyl]hexyl propanoate
CID 101128316
propyl 2-[(4-methylphenyl)methylideneamino]acetate
CID 141262028
4-methylphenol
CID 70549076
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
propyl (3R)-3-(4-hydroxyphenyl)pent-4-enoate
CID 89159751

Frequently Asked Questions

What is the IUPAC name of 4-methylphenol;propyl propanoate?
The IUPAC name of 4-methylphenol;propyl propanoate (CID 174290139) is 4-methylphenol;propyl propanoate.
What is the SMILES notation for 4-methylphenol;propyl propanoate?
The canonical SMILES for 4-methylphenol;propyl propanoate is CCCOC(=O)CC.Cc1ccc(O)cc1.
What is the InChIKey of 4-methylphenol;propyl propanoate?
The InChIKey is CVOCCCBJPJKBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C6H12O2/c1-6-2-4-7(8)5-3-6;1-3-5-8-6(7)4-2/h2-5,8H,1H3;3-5H2,1-2H3.
What are the key properties of 4-methylphenol;propyl propanoate?
4-methylphenol;propyl propanoate has a molecular weight of 224.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylphenol;propyl propanoate is sourced from PubChem (CID 174290139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).