3-methoxy-2-methylidene-5-phenoxypentanoic acid

C13H16O4 — CID 175225131

IUPAC3-methoxy-2-methylidene-5-phenoxypentanoic acid
SMILESC=C(C(=O)O)C(CCOc1ccccc1)OC
InChIInChI=1S/C13H16O4/c1-10(13(14)15)12(16-2)8-9-17-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,14,15)
InChIKeyDQYQCJRDNBXFHC-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.11
Rot. Bonds7

About 3-methoxy-2-methylidene-5-phenoxypentanoic acid

3-methoxy-2-methylidene-5-phenoxypentanoic acid (PubChem CID 175225131) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-methoxy-2-methylidene-5-phenoxypentanoic acid.

Molecular Properties

Compound Name3-methoxy-2-methylidene-5-phenoxypentanoic acid
PubChem CID175225131
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-methoxy-2-methylidene-5-phenoxypentanoic acid
SMILESC=C(C(=O)O)C(CCOc1ccccc1)OC
InChIInChI=1S/C13H16O4/c1-10(13(14)15)12(16-2)8-9-17-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,14,15)
InChIKeyDQYQCJRDNBXFHC-UHFFFAOYSA-N
XLogP2.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 3-amino-2-methoxypropanoate
CID 114144555
1,5-diphenoxypentan-3-ol
CID 5314309
methyl (2R)-2-(methylamino)-4-phenoxybutanoate
CID 165124826
(3R)-1-phenoxyhexan-3-ol
CID 102063151
2-methylidene-3-phenoxybutanoic acid
CID 21464511
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
2-methoxy-3-(4-phenoxybutanoylamino)propanoic acid
CID 106107518
3-(3-phenoxypropyl)pentane-2,4-dione
CID 30842809
(2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid
CID 73347301
methyl 3-hydroxy-7-phenoxyheptanoate
CID 18767528
4-phenoxybutan-2-yl carbamate
CID 175408222
methyl 2-(2-phenoxyethoxy)prop-2-enoate
CID 174353972

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methylidene-5-phenoxypentanoic acid?
The IUPAC name of 3-methoxy-2-methylidene-5-phenoxypentanoic acid (CID 175225131) is 3-methoxy-2-methylidene-5-phenoxypentanoic acid.
What is the SMILES notation for 3-methoxy-2-methylidene-5-phenoxypentanoic acid?
The canonical SMILES for 3-methoxy-2-methylidene-5-phenoxypentanoic acid is C=C(C(=O)O)C(CCOc1ccccc1)OC.
What is the InChIKey of 3-methoxy-2-methylidene-5-phenoxypentanoic acid?
The InChIKey is DQYQCJRDNBXFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-10(13(14)15)12(16-2)8-9-17-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3,(H,14,15).
What are the key properties of 3-methoxy-2-methylidene-5-phenoxypentanoic acid?
3-methoxy-2-methylidene-5-phenoxypentanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methylidene-5-phenoxypentanoic acid is sourced from PubChem (CID 175225131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).