(2-methyl-6-prop-2-enoxyphenyl) butanoate

C14H18O3 — CID 174356346

IUPAC(2-methyl-6-prop-2-enoxyphenyl) butanoate
SMILESC=CCOc1cccc(C)c1OC(=O)CCC
InChIInChI=1S/C14H18O3/c1-4-7-13(15)17-14-11(3)8-6-9-12(14)16-10-5-2/h5-6,8-9H,2,4,7,10H2,1,3H3
InChIKeyBKUPKRLZXCNOLB-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.27
Rot. Bonds6

About (2-methyl-6-prop-2-enoxyphenyl) butanoate

(2-methyl-6-prop-2-enoxyphenyl) butanoate (PubChem CID 174356346) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (2-methyl-6-prop-2-enoxyphenyl) butanoate.

Molecular Properties

Compound Name(2-methyl-6-prop-2-enoxyphenyl) butanoate
PubChem CID174356346
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(2-methyl-6-prop-2-enoxyphenyl) butanoate
SMILESC=CCOc1cccc(C)c1OC(=O)CCC
InChIInChI=1S/C14H18O3/c1-4-7-13(15)17-14-11(3)8-6-9-12(14)16-10-5-2/h5-6,8-9H,2,4,7,10H2,1,3H3
InChIKeyBKUPKRLZXCNOLB-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
[3-methyl-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
CID 90024465
(1,3-dioxo-4-prop-2-enoxyinden-2-yl) butanoate
CID 139638047
1-(2-methyl-6-prop-2-enoxyphenyl)hex-5-en-1-one
CID 72551323
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
(2,6-dihydroxyphenyl) butanoate
CID 91363565
2-tert-butyl-1-methyl-3-prop-2-enoxybenzene
CID 146377122
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
1-methoxy-2,3-bis(prop-2-enoxy)benzene
CID 11160335
(2,6-dimethylphenyl) 4-aminobutanoate
CID 67242908
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
2-(2,6-dimethylphenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 54788834

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-prop-2-enoxyphenyl) butanoate?
The IUPAC name of (2-methyl-6-prop-2-enoxyphenyl) butanoate (CID 174356346) is (2-methyl-6-prop-2-enoxyphenyl) butanoate.
What is the SMILES notation for (2-methyl-6-prop-2-enoxyphenyl) butanoate?
The canonical SMILES for (2-methyl-6-prop-2-enoxyphenyl) butanoate is C=CCOc1cccc(C)c1OC(=O)CCC.
What is the InChIKey of (2-methyl-6-prop-2-enoxyphenyl) butanoate?
The InChIKey is BKUPKRLZXCNOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-7-13(15)17-14-11(3)8-6-9-12(14)16-10-5-2/h5-6,8-9H,2,4,7,10H2,1,3H3.
What are the key properties of (2-methyl-6-prop-2-enoxyphenyl) butanoate?
(2-methyl-6-prop-2-enoxyphenyl) butanoate has a molecular weight of 234.29 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-prop-2-enoxyphenyl) butanoate is sourced from PubChem (CID 174356346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).