4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid

C18H28O4 — CID 91423952

IUPAC4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid
SMILESO=C(O)C1(CC2CCCC3OC3CC2)CCCC2OC2CC1
InChIInChI=1S/C18H28O4/c19-17(20)18(9-2-5-14-16(22-14)8-10-18)11-12-3-1-4-13-15(21-13)7-6-12/h12-16H,1-11H2,(H,19,20)
InChIKeyUEZXCSCSLNNBDE-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.53
Rot. Bonds3

About 4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid

4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid (PubChem CID 91423952) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid.

Molecular Properties

Compound Name4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid
PubChem CID91423952
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid
SMILESO=C(O)C1(CC2CCCC3OC3CC2)CCCC2OC2CC1
InChIInChI=1S/C18H28O4/c19-17(20)18(9-2-5-14-16(22-14)8-10-18)11-12-3-1-4-13-15(21-13)7-6-12/h12-16H,1-11H2,(H,19,20)
InChIKeyUEZXCSCSLNNBDE-UHFFFAOYSA-N
XLogP3.53
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid with MolForge

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Related Compounds

3-(6-oxabicyclo[3.1.1]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 23469413
3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87435740
3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87708675
1-[(4-methylcyclohexyl)methyl]cyclopropane-1-carboxylic acid
CID 130596408
3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 23148596
1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid
CID 114193201
2-(cyclobutylmethyl)-1,3-dihydroindene-2-carboxylic acid
CID 79429733
5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 3319750
(1S,4S,6R,10R)-5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 7098824
1-[(1-methylpiperidin-4-yl)methyl]cyclopropane-1-carboxylic acid
CID 116928821
3-(cyclobutylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 84720895
1-[(1-carboxycyclopentyl)methyl]cyclopentane-1-carboxylic acid
CID 19091044

Frequently Asked Questions

What is the IUPAC name of 4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid?
The IUPAC name of 4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid (CID 91423952) is 4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid.
What is the SMILES notation for 4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid?
The canonical SMILES for 4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid is O=C(O)C1(CC2CCCC3OC3CC2)CCCC2OC2CC1.
What is the InChIKey of 4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid?
The InChIKey is UEZXCSCSLNNBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c19-17(20)18(9-2-5-14-16(22-14)8-10-18)11-12-3-1-4-13-15(21-13)7-6-12/h12-16H,1-11H2,(H,19,20).
What are the key properties of 4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid?
4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid has a molecular weight of 308.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-oxabicyclo[6.1.0]nonan-4-ylmethyl)-9-oxabicyclo[6.1.0]nonane-4-carboxylic acid is sourced from PubChem (CID 91423952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).