3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid

C15H20O5 — CID 76905058

IUPAC3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
SMILESCOc1cccc(C=CC(=O)O)c1OCCOC(C)C
InChIInChI=1S/C15H20O5/c1-11(2)19-9-10-20-15-12(7-8-14(16)17)5-4-6-13(15)18-3/h4-8,11H,9-10H2,1-3H3,(H,16,17)
InChIKeyAYFIWWIJSWICJX-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.60
Rot. Bonds8

About 3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid

3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid (PubChem CID 76905058) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
PubChem CID76905058
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
SMILESCOc1cccc(C=CC(=O)O)c1OCCOC(C)C
InChIInChI=1S/C15H20O5/c1-11(2)19-9-10-20-15-12(7-8-14(16)17)5-4-6-13(15)18-3/h4-8,11H,9-10H2,1-3H3,(H,16,17)
InChIKeyAYFIWWIJSWICJX-UHFFFAOYSA-N
XLogP2.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(E)-3-[3-methoxy-2-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472901
(E)-3-(2-but-3-ynoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471831
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid
CID 77011158
(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514444
(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102258
(E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616505
3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583
(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43471828
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid (CID 76905058) is 3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid is COc1cccc(C=CC(=O)O)c1OCCOC(C)C.
What is the InChIKey of 3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid?
The InChIKey is AYFIWWIJSWICJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-11(2)19-9-10-20-15-12(7-8-14(16)17)5-4-6-13(15)18-3/h4-8,11H,9-10H2,1-3H3,(H,16,17).
What are the key properties of 3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid?
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76905058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).