2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid

C13H16O4 — CID 77271296

IUPAC2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccccc1OCOC)C(=O)O
InChIInChI=1S/C13H16O4/c1-3-10(13(14)15)8-11-6-4-5-7-12(11)17-9-16-2/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyCALXTFBOBIJARS-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.55
Rot. Bonds6

About 2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid

2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid (PubChem CID 77271296) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid
PubChem CID77271296
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccccc1OCOC)C(=O)O
InChIInChI=1S/C13H16O4/c1-3-10(13(14)15)8-11-6-4-5-7-12(11)17-9-16-2/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyCALXTFBOBIJARS-UHFFFAOYSA-N
XLogP2.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.55
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

2-[(2-chlorophenyl)methylidene]butanoic acid
CID 54425924
(2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid
CID 10383765
1-[2-(methoxymethoxy)phenyl]propan-1-one
CID 15053855
3-(2-acetyloxyphenyl)-2-benzylprop-2-enoic acid
CID 139716738
(E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid
CID 12636969
2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid
CID 77100481
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
[4-[(Z)-2-[2-(methoxymethoxy)phenyl]ethenyl]phenyl] acetate
CID 5364272
[2-(methoxymethoxy)phenyl] methyl carbonate
CID 129163810
(Z)-2-(2-methoxyphenyl)-3-(2-pentoxyphenyl)prop-2-enoic acid
CID 83954614
1-fluoro-2-[(E)-2-[2-(methoxymethoxy)phenyl]ethenyl]benzene
CID 11253913
3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid
CID 69144413

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid?
The IUPAC name of 2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid (CID 77271296) is 2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid?
The canonical SMILES for 2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid is CCC(=Cc1ccccc1OCOC)C(=O)O.
What is the InChIKey of 2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid?
The InChIKey is CALXTFBOBIJARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-10(13(14)15)8-11-6-4-5-7-12(11)17-9-16-2/h4-8H,3,9H2,1-2H3,(H,14,15).
What are the key properties of 2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid?
2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid is sourced from PubChem (CID 77271296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).