(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid

C12H14O3 — CID 6157099

IUPAC(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
SMILESCOc1ccc(/C=C(\C)CC(=O)O)cc1
InChIInChI=1S/C12H14O3/c1-9(8-12(13)14)7-10-3-5-11(15-2)6-4-10/h3-7H,8H2,1-2H3,(H,13,14)/b9-7+
InChIKeyDFSMQUUSVDGKQH-VQHVLOKHSA-N
MW206.24 g/mol
LogP2.57
Rot. Bonds4

About (E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid

(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid (PubChem CID 6157099) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
PubChem CID6157099
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
SMILESCOc1ccc(/C=C(\C)CC(=O)O)cc1
InChIInChI=1S/C12H14O3/c1-9(8-12(13)14)7-10-3-5-11(15-2)6-4-10/h3-7H,8H2,1-2H3,(H,13,14)/b9-7+
InChIKeyDFSMQUUSVDGKQH-VQHVLOKHSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 4586282
1-(3-chloro-2-methylprop-1-enyl)-4-methoxybenzene
CID 70503857
1-(3-bromo-2-methylprop-1-enyl)-4-methoxybenzene
CID 79323342
(E)-3-(4-methoxyphenyl)-2-methylprop-2-ene-1-sulfonic acid
CID 90282148
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435525
methyl (2E)-2-[(4-methoxyphenyl)methylidene]-4-oxopentanoate
CID 16664758
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
3-(4-methoxyphenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79338398
(3E,5Z)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid
CID 15352566
(3Z,5E)-3-methoxycarbonyl-6-(4-methoxyphenyl)-5-phenylhexa-3,5-dienoic acid
CID 10689320
2-methoxy-3-(4-methoxyphenyl)prop-2-enamide
CID 165349278

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid?
The IUPAC name of (E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid (CID 6157099) is (E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid.
What is the SMILES notation for (E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid?
The canonical SMILES for (E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid is COc1ccc(/C=C(\C)CC(=O)O)cc1.
What is the InChIKey of (E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid?
The InChIKey is DFSMQUUSVDGKQH-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(8-12(13)14)7-10-3-5-11(15-2)6-4-10/h3-7H,8H2,1-2H3,(H,13,14)/b9-7+.
What are the key properties of (E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid?
(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid has a molecular weight of 206.24 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid is sourced from PubChem (CID 6157099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).