2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid

C12H18O6 — CID 175196518

IUPAC2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid
SMILESC=CC(=O)OCCOC(C)OCCC(=C)C(=O)O
InChIInChI=1S/C12H18O6/c1-4-11(13)18-8-7-17-10(3)16-6-5-9(2)12(14)15/h4,10H,1-2,5-8H2,3H3,(H,14,15)
InChIKeyXAENBHQWRJRYTM-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.13
Rot. Bonds10

About 2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid

2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid (PubChem CID 175196518) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid.

Molecular Properties

Compound Name2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid
PubChem CID175196518
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid
SMILESC=CC(=O)OCCOC(C)OCCC(=C)C(=O)O
InChIInChI=1S/C12H18O6/c1-4-11(13)18-8-7-17-10(3)16-6-5-9(2)12(14)15/h4,10H,1-2,5-8H2,3H3,(H,14,15)
InChIKeyXAENBHQWRJRYTM-UHFFFAOYSA-N
XLogP1.13
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[1-[5-[1-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]ethoxy]ethyl prop-2-enoate
CID 140791658
4-[1-(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 164930004
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
CID 160957127
2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate
CID 175045459
2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate
CID 88634530
dodecyl prop-2-enoate;2-methylideneicosanoic acid;4-methyl-2-methylidenepentanoic acid
CID 174949376
2-ethoxyethyl prop-2-enoate;2-methylidenebutanoic acid
CID 175424652
5-(1-ethoxyethoxy)-2-methylidenepentanoic acid
CID 54436382
2-methylidene-5-prop-2-enoyloxyhexanoic acid
CID 87125113
4-(2-ethoxyethoxy)-2-methylidenebutanoic acid;ethyl prop-2-enoate
CID 161209562
2-(2-methoxyethoxy)prop-2-enoic acid;2-methoxyethyl prop-2-enoate
CID 175833181

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid?
The IUPAC name of 2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid (CID 175196518) is 2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid.
What is the SMILES notation for 2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid?
The canonical SMILES for 2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid is C=CC(=O)OCCOC(C)OCCC(=C)C(=O)O.
What is the InChIKey of 2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid?
The InChIKey is XAENBHQWRJRYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-11(13)18-8-7-17-10(3)16-6-5-9(2)12(14)15/h4,10H,1-2,5-8H2,3H3,(H,14,15).
What are the key properties of 2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid?
2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid has a molecular weight of 258.27 g/mol, XLogP of 1.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid is sourced from PubChem (CID 175196518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).