(E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid

C15H18O3 — CID 82049340

IUPAC(E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid
SMILESCOc1cc(C)c(/C(=C/C(=O)O)C2CC2)c(C)c1
InChIInChI=1S/C15H18O3/c1-9-6-12(18-3)7-10(2)15(9)13(8-14(16)17)11-4-5-11/h6-8,11H,4-5H2,1-3H3,(H,16,17)/b13-8+
InChIKeyKFXLWBNYPDSNHT-MDWZMJQESA-N
MW246.31 g/mol
LogP3.19
Rot. Bonds4

About (E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid

(E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid (PubChem CID 82049340) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid
PubChem CID82049340
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid
SMILESCOc1cc(C)c(/C(=C/C(=O)O)C2CC2)c(C)c1
InChIInChI=1S/C15H18O3/c1-9-6-12(18-3)7-10(2)15(9)13(8-14(16)17)11-4-5-11/h6-8,11H,4-5H2,1-3H3,(H,16,17)/b13-8+
InChIKeyKFXLWBNYPDSNHT-MDWZMJQESA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.19
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-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid
CID 82488852
(E)-3-cyclobutyl-3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoic acid
CID 82301735
(E)-3-cyclohexyl-3-(3-methoxyphenyl)prop-2-enoic acid
CID 82090151
(E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid
CID 82048785
4-methoxy-2,6-dimethylbenzoyl chloride
CID 12624144
(E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid
CID 82049690
(4-methoxy-2,6-dimethylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940656
bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353
(E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid
CID 82484136
2-amino-1-(4-methoxy-2,6-dimethylphenyl)ethanone
CID 82048603
2-acetyl-5-methoxy-3-methylbenzaldehyde
CID 171021754
5-methoxy-2-methoxycarbonyl-3-methylbenzoic acid
CID 14207577

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid (CID 82049340) is (E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid is COc1cc(C)c(/C(=C/C(=O)O)C2CC2)c(C)c1.
What is the InChIKey of (E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid?
The InChIKey is KFXLWBNYPDSNHT-MDWZMJQESA-N. The full InChI is InChI=1S/C15H18O3/c1-9-6-12(18-3)7-10(2)15(9)13(8-14(16)17)11-4-5-11/h6-8,11H,4-5H2,1-3H3,(H,16,17)/b13-8+.
What are the key properties of (E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid?
(E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid has a molecular weight of 246.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopropyl-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 82049340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).