3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid

C15H18O4 — CID 91083822

IUPAC3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid
SMILESCC(=O)Oc1ccc(C(C)(C)C)cc1C=CC(=O)O
InChIInChI=1S/C15H18O4/c1-10(16)19-13-7-6-12(15(2,3)4)9-11(13)5-8-14(17)18/h5-9H,1-4H3,(H,17,18)
InChIKeyBKSDHTQJEVMTMR-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.01
Rot. Bonds3

About 3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid

3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid (PubChem CID 91083822) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid
PubChem CID91083822
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid
SMILESCC(=O)Oc1ccc(C(C)(C)C)cc1C=CC(=O)O
InChIInChI=1S/C15H18O4/c1-10(16)19-13-7-6-12(15(2,3)4)9-11(13)5-8-14(17)18/h5-9H,1-4H3,(H,17,18)
InChIKeyBKSDHTQJEVMTMR-UHFFFAOYSA-N
XLogP3.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid
CID 68870467
(4-tert-butyl-2-hydroxyphenyl) acetate
CID 13029116
3-[2-(2-carboxyethenoxy)-5-[2-[4-(2-carboxyethenoxy)phenyl]propan-2-yl]phenyl]prop-2-enoic acid
CID 68729024
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid
CID 67444896
(E)-4-[5-tert-butyl-2-(3-iodoprop-2-ynoxy)phenyl]but-3-en-2-one
CID 135015141
(E)-3-(2,6-diacetyloxy-4-methylphenyl)prop-2-enoic acid
CID 58123080
(Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid
CID 154640312
(4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 7669445
3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 107699666
3-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 70278660

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid (CID 91083822) is 3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid is CC(=O)Oc1ccc(C(C)(C)C)cc1C=CC(=O)O.
What is the InChIKey of 3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid?
The InChIKey is BKSDHTQJEVMTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(16)19-13-7-6-12(15(2,3)4)9-11(13)5-8-14(17)18/h5-9H,1-4H3,(H,17,18).
What are the key properties of 3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid?
3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid is sourced from PubChem (CID 91083822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).