5-(2-ethenoxypropan-2-yloxy)-2-methylidenehexanoic acid

C12H20O4 — CID 87337334

IUPAC5-(2-ethenoxypropan-2-yloxy)-2-methylidenehexanoic acid
SMILESC=COC(C)(C)OC(C)CCC(=C)C(=O)O
InChIInChI=1S/C12H20O4/c1-6-15-12(4,5)16-10(3)8-7-9(2)11(13)14/h6,10H,1-2,7-8H2,3-5H3,(H,13,14)
InChIKeyMRUWYIKMDFZVPW-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.71
Rot. Bonds8

About 5-(2-ethenoxypropan-2-yloxy)-2-methylidenehexanoic acid

5-(2-ethenoxypropan-2-yloxy)-2-methylidenehexanoic acid (PubChem CID 87337334) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 5-(2-ethenoxypropan-2-yloxy)-2-methylidenehexanoic acid.

Molecular Properties

Compound Name5-(2-ethenoxypropan-2-yloxy)-2-methylidenehexanoic acid
PubChem CID87337334
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name5-(2-ethenoxypropan-2-yloxy)-2-methylidenehexanoic acid
SMILESC=COC(C)(C)OC(C)CCC(=C)C(=O)O
InChIInChI=1S/C12H20O4/c1-6-15-12(4,5)16-10(3)8-7-9(2)11(13)14/h6,10H,1-2,7-8H2,3-5H3,(H,13,14)
InChIKeyMRUWYIKMDFZVPW-UHFFFAOYSA-N
XLogP2.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-methylidene-5-prop-2-enoyloxyhexanoic acid
CID 87125113
2-ethenoxy-2-propan-2-yloxypropane
CID 91036163
5,6-dimethyl-2-methylideneheptanoic acid
CID 87749992
(7R)-7-hydroxy-2-methylideneoctanoic acid
CID 158070673
8-hydroxy-2-methylidenenonanoic acid
CID 54254175
5,5-difluoro-2-methylidenepentanoic acid
CID 23143942
5-methoxy-2-methylideneheptanoic acid
CID 23448523
6-hydroxy-5-methyl-2-methylideneoctanoic acid
CID 57135378
5-acetyloxy-5-chloro-2-methylidenepentanoic acid
CID 54225361
2-(1-ethenoxy-1-ethoxyethoxy)propyl 2-methylprop-2-enoate
CID 140618105
4-[5-(4-carboxypent-4-enoxycarbonyl)hex-5-en-2-yloxycarbonyl]pent-4-enoic acid
CID 57215206
6-methyl-2-methylideneoctanoic acid
CID 54361308

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethenoxypropan-2-yloxy)-2-methylidenehexanoic acid?
The IUPAC name of 5-(2-ethenoxypropan-2-yloxy)-2-methylidenehexanoic acid (CID 87337334) is 5-(2-ethenoxypropan-2-yloxy)-2-methylidenehexanoic acid.
What is the SMILES notation for 5-(2-ethenoxypropan-2-yloxy)-2-methylidenehexanoic acid?
The canonical SMILES for 5-(2-ethenoxypropan-2-yloxy)-2-methylidenehexanoic acid is C=COC(C)(C)OC(C)CCC(=C)C(=O)O.
What is the InChIKey of 5-(2-ethenoxypropan-2-yloxy)-2-methylidenehexanoic acid?
The InChIKey is MRUWYIKMDFZVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-15-12(4,5)16-10(3)8-7-9(2)11(13)14/h6,10H,1-2,7-8H2,3-5H3,(H,13,14).
What are the key properties of 5-(2-ethenoxypropan-2-yloxy)-2-methylidenehexanoic acid?
5-(2-ethenoxypropan-2-yloxy)-2-methylidenehexanoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethenoxypropan-2-yloxy)-2-methylidenehexanoic acid is sourced from PubChem (CID 87337334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).