5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid

C12H18O5 — CID 154286956

IUPAC5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)OCC1CCC2OC2C1
InChIInChI=1S/C12H18O5/c13-11(14)2-1-3-12(15)16-7-8-4-5-9-10(6-8)17-9/h8-10H,1-7H2,(H,13,14)
InChIKeyOHQYDQZWBJTRGC-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.35
Rot. Bonds6

About 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid

5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid (PubChem CID 154286956) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid
PubChem CID154286956
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)OCC1CCC2OC2C1
InChIInChI=1S/C12H18O5/c13-11(14)2-1-3-12(15)16-7-8-4-5-9-10(6-8)17-9/h8-10H,1-7H2,(H,13,14)
InChIKeyOHQYDQZWBJTRGC-UHFFFAOYSA-N
XLogP1.35
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-O-[[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 6-O-[[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] hexanedioate
CID 98097153
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate
CID 21305749
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3-(7-oxabicyclo[4.1.0]heptan-3-yl)propanoate
CID 59936733
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate
CID 160970130
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
3-[2-hydroxy-3,5-bis[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-4-oxobutyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid
CID 167130763
bis[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] hexanedioate
CID 142748785
[6-[6-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91885257
1-O,2-O-bis[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptyl] 3-O,4-O-bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] butane-1,2,3,4-tetracarboxylate;bis[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 158416266
2-O-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 4-O-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl) 1-O,3-O-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) butane-1,2,3,4-tetracarboxylate
CID 167292587
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
CID 58654293
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate
CID 118214261

Frequently Asked Questions

What is the IUPAC name of 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid?
The IUPAC name of 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid (CID 154286956) is 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid.
What is the SMILES notation for 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid?
The canonical SMILES for 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid is O=C(O)CCCC(=O)OCC1CCC2OC2C1.
What is the InChIKey of 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid?
The InChIKey is OHQYDQZWBJTRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c13-11(14)2-1-3-12(15)16-7-8-4-5-9-10(6-8)17-9/h8-10H,1-7H2,(H,13,14).
What are the key properties of 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid?
5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid has a molecular weight of 242.27 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid is sourced from PubChem (CID 154286956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).