2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid

C14H14O4 — CID 57040443

IUPAC2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid
SMILESC=C(CCOC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H14O4/c1-11(14(16)17)9-10-18-13(15)8-7-12-5-3-2-4-6-12/h2-8H,1,9-10H2,(H,16,17)
InChIKeyWOJPTGMPMMUQGC-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.27
Rot. Bonds6

About 2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid

2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid (PubChem CID 57040443) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid.

Molecular Properties

Compound Name2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid
PubChem CID57040443
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid
SMILESC=C(CCOC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H14O4/c1-11(14(16)17)9-10-18-13(15)8-7-12-5-3-2-4-6-12/h2-8H,1,9-10H2,(H,16,17)
InChIKeyWOJPTGMPMMUQGC-UHFFFAOYSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.27
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-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
2-ethenoxyethyl 3-phenylprop-2-enoate
CID 54391512
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
2-(3-phenylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;styrene
CID 175223098
2-methylidene-6-oxo-8-phenyloct-7-enoic acid
CID 54019623
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate
CID 70468065
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid
CID 54553910

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid?
The IUPAC name of 2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid (CID 57040443) is 2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid.
What is the SMILES notation for 2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid?
The canonical SMILES for 2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid is C=C(CCOC(=O)C=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid?
The InChIKey is WOJPTGMPMMUQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-11(14(16)17)9-10-18-13(15)8-7-12-5-3-2-4-6-12/h2-8H,1,9-10H2,(H,16,17).
What are the key properties of 2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid?
2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid has a molecular weight of 246.26 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid is sourced from PubChem (CID 57040443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).