(3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid

C20H22O4 — CID 21189086

IUPAC(3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid
SMILESC=C(C)c1ccc(OC(C)=O)cc1C.O=C(O)Cc1ccccc1
InChIInChI=1S/C12H14O2.C8H8O2/c1-8(2)12-6-5-11(7-9(12)3)14-10(4)13;9-8(10)6-7-4-2-1-3-5-7/h5-7H,1H2,2-4H3;1-5H,6H2,(H,9,10)
InChIKeyYWWZXNLFWKZKCK-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.27
Rot. Bonds4

About (3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid

(3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid (PubChem CID 21189086) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid.

Molecular Properties

Compound Name(3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid
PubChem CID21189086
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid
SMILESC=C(C)c1ccc(OC(C)=O)cc1C.O=C(O)Cc1ccccc1
InChIInChI=1S/C12H14O2.C8H8O2/c1-8(2)12-6-5-11(7-9(12)3)14-10(4)13;9-8(10)6-7-4-2-1-3-5-7/h5-7H,1H2,2-4H3;1-5H,6H2,(H,9,10)
InChIKeyYWWZXNLFWKZKCK-UHFFFAOYSA-N
XLogP4.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-4-prop-1-en-2-ylphenyl) acetate
CID 21189087
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
[5-methoxy-2-(2-phenylacetyl)phenyl] acetate
CID 12582102
4-methoxy-2-methyl-1-prop-1-en-2-ylbenzene
CID 90442837
formaldehyde;2-phenylacetic acid
CID 70638018
(4-chloro-3-methylphenyl) 2-phenylacetate
CID 962569
ethenyl acetate;2-phenylacetic acid
CID 158502406
(6-benzylnaphthalen-2-yl) acetate
CID 132602814
2-benzyl-4-(2-methylprop-2-enoyloxy)benzoic acid
CID 146222732
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
copper 2-phenylacetic acid
CID 54609410

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid?
The IUPAC name of (3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid (CID 21189086) is (3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid.
What is the SMILES notation for (3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid?
The canonical SMILES for (3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid is C=C(C)c1ccc(OC(C)=O)cc1C.O=C(O)Cc1ccccc1.
What is the InChIKey of (3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid?
The InChIKey is YWWZXNLFWKZKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2.C8H8O2/c1-8(2)12-6-5-11(7-9(12)3)14-10(4)13;9-8(10)6-7-4-2-1-3-5-7/h5-7H,1H2,2-4H3;1-5H,6H2,(H,9,10).
What are the key properties of (3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid?
(3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid has a molecular weight of 326.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-prop-1-en-2-ylphenyl) acetate;2-phenylacetic acid is sourced from PubChem (CID 21189086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).