3-[4-(methoxymethoxy)phenyl]but-2-enoic acid

C12H14O4 — CID 70155103

IUPAC3-[4-(methoxymethoxy)phenyl]but-2-enoic acid
SMILESCOCOc1ccc(C(C)=CC(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-9(7-12(13)14)10-3-5-11(6-4-10)16-8-15-2/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyAFOLLWBKPOERGE-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.16
Rot. Bonds5

About 3-[4-(methoxymethoxy)phenyl]but-2-enoic acid

3-[4-(methoxymethoxy)phenyl]but-2-enoic acid (PubChem CID 70155103) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-[4-(methoxymethoxy)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name3-[4-(methoxymethoxy)phenyl]but-2-enoic acid
PubChem CID70155103
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-[4-(methoxymethoxy)phenyl]but-2-enoic acid
SMILESCOCOc1ccc(C(C)=CC(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-9(7-12(13)14)10-3-5-11(6-4-10)16-8-15-2/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyAFOLLWBKPOERGE-UHFFFAOYSA-N
XLogP2.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-(methoxymethoxy)phenyl]but-2-enoic acid
CID 18473813
1-[4-(methoxymethoxy)phenyl]ethanone;1-phenylethanone
CID 54405970
[4-(1-carboxyprop-1-en-2-yl)phenoxy]-oxophosphanium
CID 173012170
methoxymethyl 4-(methoxymethoxy)benzoate
CID 142723008
3-(4-butan-2-yloxyphenyl)but-2-enoic acid
CID 151273167
1,4-bis(methoxymethoxy)benzene
CID 542643
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]prop-1-enyl]benzene
CID 146169543
(E)-3-(4-formylphenyl)but-2-enoic acid
CID 135376045
3-(4-chlorophenyl)but-2-enoic acid
CID 54307451
(E)-3-(4-iodophenyl)but-2-enoic acid
CID 131527312
(E)-2,3-bis[4-(methoxymethoxy)phenyl]pent-2-enoic acid
CID 68731850
(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
CID 63775060

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methoxymethoxy)phenyl]but-2-enoic acid?
The IUPAC name of 3-[4-(methoxymethoxy)phenyl]but-2-enoic acid (CID 70155103) is 3-[4-(methoxymethoxy)phenyl]but-2-enoic acid.
What is the SMILES notation for 3-[4-(methoxymethoxy)phenyl]but-2-enoic acid?
The canonical SMILES for 3-[4-(methoxymethoxy)phenyl]but-2-enoic acid is COCOc1ccc(C(C)=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(methoxymethoxy)phenyl]but-2-enoic acid?
The InChIKey is AFOLLWBKPOERGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-9(7-12(13)14)10-3-5-11(6-4-10)16-8-15-2/h3-7H,8H2,1-2H3,(H,13,14).
What are the key properties of 3-[4-(methoxymethoxy)phenyl]but-2-enoic acid?
3-[4-(methoxymethoxy)phenyl]but-2-enoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methoxymethoxy)phenyl]but-2-enoic acid is sourced from PubChem (CID 70155103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).