2-methylidene-3-phenoxybutanoic acid

C11H12O3 — CID 21464511

IUPAC2-methylidene-3-phenoxybutanoic acid
SMILESC=C(C(=O)O)C(C)Oc1ccccc1
InChIInChI=1S/C11H12O3/c1-8(11(12)13)9(2)14-10-6-4-3-5-7-10/h3-7,9H,1H2,2H3,(H,12,13)
InChIKeyXSFPTABBKXONTG-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.09
Rot. Bonds4

About 2-methylidene-3-phenoxybutanoic acid

2-methylidene-3-phenoxybutanoic acid (PubChem CID 21464511) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-methylidene-3-phenoxybutanoic acid.

Molecular Properties

Compound Name2-methylidene-3-phenoxybutanoic acid
PubChem CID21464511
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-methylidene-3-phenoxybutanoic acid
SMILESC=C(C(=O)O)C(C)Oc1ccccc1
InChIInChI=1S/C11H12O3/c1-8(11(12)13)9(2)14-10-6-4-3-5-7-10/h3-7,9H,1H2,2H3,(H,12,13)
InChIKeyXSFPTABBKXONTG-UHFFFAOYSA-N
XLogP2.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.09
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

2-phenoxypropanoic acid;hydrofluoride
CID 161153787
3-methylbut-3-en-2-yloxybenzene
CID 564925
sodium;hydride;2-phenoxypropanoic acid
CID 174562261
potassium;hydride;2-phenoxypropanoic acid
CID 174805355
2-methylprop-2-enoic acid;1-phenoxyethanol
CID 67581727
4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid
CID 18362146
N-methyl-2-phenoxypropanamide
CID 4626974
1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate
CID 88732415
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxypropanoyl]amino]ethyl]propanamide
CID 7039405
methoxycarbonyl 2-phenoxypropanoate
CID 174370299
N'-acetyl-2-phenoxypropanehydrazide
CID 43011734
4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
CID 58999269

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-phenoxybutanoic acid?
The IUPAC name of 2-methylidene-3-phenoxybutanoic acid (CID 21464511) is 2-methylidene-3-phenoxybutanoic acid.
What is the SMILES notation for 2-methylidene-3-phenoxybutanoic acid?
The canonical SMILES for 2-methylidene-3-phenoxybutanoic acid is C=C(C(=O)O)C(C)Oc1ccccc1.
What is the InChIKey of 2-methylidene-3-phenoxybutanoic acid?
The InChIKey is XSFPTABBKXONTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-8(11(12)13)9(2)14-10-6-4-3-5-7-10/h3-7,9H,1H2,2H3,(H,12,13).
What are the key properties of 2-methylidene-3-phenoxybutanoic acid?
2-methylidene-3-phenoxybutanoic acid has a molecular weight of 192.21 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-phenoxybutanoic acid is sourced from PubChem (CID 21464511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).