2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid

C22H34O6 — CID 18471234

IUPAC2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid
SMILESCC1CC2OC2CC1CC(CCCC(=O)O)(CC1CC2OC2CC1C)C(=O)O
InChIInChI=1S/C22H34O6/c1-12-6-16-18(27-16)8-14(12)10-22(21(25)26,5-3-4-20(23)24)11-15-9-19-17(28-19)7-13(15)2/h12-19H,3-11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyDWHQMNXGOKGGRN-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.72
Rot. Bonds9

About 2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid

2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid (PubChem CID 18471234) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid.

Molecular Properties

Compound Name2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid
PubChem CID18471234
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid
SMILESCC1CC2OC2CC1CC(CCCC(=O)O)(CC1CC2OC2CC1C)C(=O)O
InChIInChI=1S/C22H34O6/c1-12-6-16-18(27-16)8-14(12)10-22(21(25)26,5-3-4-20(23)24)11-15-9-19-17(28-19)7-13(15)2/h12-19H,3-11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyDWHQMNXGOKGGRN-UHFFFAOYSA-N
XLogP3.72
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid?
The IUPAC name of 2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid (CID 18471234) is 2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid.
What is the SMILES notation for 2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid?
The canonical SMILES for 2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid is CC1CC2OC2CC1CC(CCCC(=O)O)(CC1CC2OC2CC1C)C(=O)O.
What is the InChIKey of 2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid?
The InChIKey is DWHQMNXGOKGGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-12-6-16-18(27-16)8-14(12)10-22(21(25)26,5-3-4-20(23)24)11-15-9-19-17(28-19)7-13(15)2/h12-19H,3-11H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid?
2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid has a molecular weight of 394.51 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid is sourced from PubChem (CID 18471234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).