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

C21H32O6 — CID 23200564

IUPAC2-[bis(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid
SMILESCC1CC2OC2CC1C(C(CCCC(=O)O)C(=O)O)C1CC2OC2CC1C
InChIInChI=1S/C21H32O6/c1-10-6-15-17(26-15)8-13(10)20(12(21(24)25)4-3-5-19(22)23)14-9-18-16(27-18)7-11(14)2/h10-18,20H,3-9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeySHEYFWWWZDOZOO-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.19
Rot. Bonds8

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

2-[bis(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid (PubChem CID 23200564) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-[bis(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid.

Molecular Properties

Compound Name2-[bis(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid
PubChem CID23200564
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name2-[bis(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid
SMILESCC1CC2OC2CC1C(C(CCCC(=O)O)C(=O)O)C1CC2OC2CC1C
InChIInChI=1S/C21H32O6/c1-10-6-15-17(26-15)8-13(10)20(12(21(24)25)4-3-5-19(22)23)14-9-18-16(27-18)7-11(14)2/h10-18,20H,3-9H2,1-2H3,(H,22,23)(H,24,25)
InChIKeySHEYFWWWZDOZOO-UHFFFAOYSA-N
XLogP3.19
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.19
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-[bis(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid?
The IUPAC name of 2-[bis(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid (CID 23200564) is 2-[bis(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid.
What is the SMILES notation for 2-[bis(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid?
The canonical SMILES for 2-[bis(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid is CC1CC2OC2CC1C(C(CCCC(=O)O)C(=O)O)C1CC2OC2CC1C.
What is the InChIKey of 2-[bis(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid?
The InChIKey is SHEYFWWWZDOZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-10-6-15-17(26-15)8-13(10)20(12(21(24)25)4-3-5-19(22)23)14-9-18-16(27-18)7-11(14)2/h10-18,20H,3-9H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[bis(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid?
2-[bis(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid has a molecular weight of 380.48 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]hexanedioic acid is sourced from PubChem (CID 23200564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).