3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C18H28O4 — CID 23148596

IUPAC3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)C1(CCCCCC2CCC3OC3C2)CCC2OC2C1
InChIInChI=1S/C18H28O4/c19-17(20)18(9-7-14-16(11-18)22-14)8-3-1-2-4-12-5-6-13-15(10-12)21-13/h12-16H,1-11H2,(H,19,20)
InChIKeyYQQFOSHTTVMHOM-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.53
Rot. Bonds7

About 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 23148596) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID23148596
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)C1(CCCCCC2CCC3OC3C2)CCC2OC2C1
InChIInChI=1S/C18H28O4/c19-17(20)18(9-7-14-16(11-18)22-14)8-3-1-2-4-12-5-6-13-15(10-12)21-13/h12-16H,1-11H2,(H,19,20)
InChIKeyYQQFOSHTTVMHOM-UHFFFAOYSA-N
XLogP3.53
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 23148596) is 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is O=C(O)C1(CCCCCC2CCC3OC3C2)CCC2OC2C1.
What is the InChIKey of 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is YQQFOSHTTVMHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c19-17(20)18(9-7-14-16(11-18)22-14)8-3-1-2-4-12-5-6-13-15(10-12)21-13/h12-16H,1-11H2,(H,19,20).
What are the key properties of 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 308.42 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 23148596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).