(E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid

C15H20O3 — CID 82086838

IUPAC(E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid
SMILESCCOc1ccc(/C(=C/C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C15H20O3/c1-5-18-12-8-6-11(7-9-12)13(10-14(16)17)15(2,3)4/h6-10H,5H2,1-4H3,(H,16,17)/b13-10-
InChIKeyIQQPRZHTBKAUKI-RAXLEYEMSA-N
MW248.32 g/mol
LogP3.60
Rot. Bonds4

About (E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid

(E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid (PubChem CID 82086838) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid
PubChem CID82086838
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid
SMILESCCOc1ccc(/C(=C/C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C15H20O3/c1-5-18-12-8-6-11(7-9-12)13(10-14(16)17)15(2,3)4/h6-10H,5H2,1-4H3,(H,16,17)/b13-10-
InChIKeyIQQPRZHTBKAUKI-RAXLEYEMSA-N
XLogP3.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid
CID 152779241
(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
CID 20834174
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
(Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 40572669
2-(4-ethoxyphenyl)-2-oxoacetic acid
CID 5054841
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
1-(4-ethoxyphenoxy)-3,3-dimethylbutan-2-one
CID 43411658
1-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethane-1,2-dione
CID 129074944
N,N-diethyl-2,2-dimethylpropan-1-amine;4-ethoxybenzoic acid;hydrochloride
CID 20976319
N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-ethoxybenzamide
CID 108540579
4-[(4-ethoxyphenyl)carbamoylamino]benzoic acid
CID 108874268
4-ethoxy-N-oxaldehydoylbenzamide
CID 23085538

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid (CID 82086838) is (E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid is CCOc1ccc(/C(=C/C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid?
The InChIKey is IQQPRZHTBKAUKI-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-18-12-8-6-11(7-9-12)13(10-14(16)17)15(2,3)4/h6-10H,5H2,1-4H3,(H,16,17)/b13-10-.
What are the key properties of (E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid?
(E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 82086838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).