3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid

C16H20O3 — CID 77073912

IUPAC3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)cc(C)c1OCCC1CC1
InChIInChI=1S/C16H20O3/c1-11-9-14(5-6-15(17)18)10-12(2)16(11)19-8-7-13-3-4-13/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyWGINEWBWODBQKG-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.58
Rot. Bonds6

About 3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid

3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid (PubChem CID 77073912) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
PubChem CID77073912
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)cc(C)c1OCCC1CC1
InChIInChI=1S/C16H20O3/c1-11-9-14(5-6-15(17)18)10-12(2)16(11)19-8-7-13-3-4-13/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyWGINEWBWODBQKG-UHFFFAOYSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.58
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

3-[3,5-dimethyl-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905054
(E)-3-[4-[3-(dimethylamino)-3-oxopropoxy]-3,5-dimethylphenyl]prop-2-enoic acid
CID 60961872
(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 54939528
3-[3,5-dimethyl-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 74580384
(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 43312316
(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 22134792
(E)-3-[3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-enoic acid
CID 107739218
(E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 106203861
3-[2-(2-cyclopropylethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77073969
3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid
CID 76999106
3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid
CID 77023071
tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 161301282

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid (CID 77073912) is 3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)cc(C)c1OCCC1CC1.
What is the InChIKey of 3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid?
The InChIKey is WGINEWBWODBQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-11-9-14(5-6-15(17)18)10-12(2)16(11)19-8-7-13-3-4-13/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid?
3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid has a molecular weight of 260.33 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77073912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).