2,2,3-trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid

C15H24O6 — CID 88803463

IUPAC2,2,3-trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid
SMILESCC(C(CC1CO1)C(CC1CO1)C(=O)O)C(C)(C)C(=O)O
InChIInChI=1S/C15H24O6/c1-8(15(2,3)14(18)19)11(4-9-6-20-9)12(13(16)17)5-10-7-21-10/h8-12H,4-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDUWSDDXYMPWYNF-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.63
Rot. Bonds9

About 2,2,3-trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid

2,2,3-trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid (PubChem CID 88803463) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2,2,3-trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid
PubChem CID88803463
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name2,2,3-trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid
SMILESCC(C(CC1CO1)C(CC1CO1)C(=O)O)C(C)(C)C(=O)O
InChIInChI=1S/C15H24O6/c1-8(15(2,3)14(18)19)11(4-9-6-20-9)12(13(16)17)5-10-7-21-10/h8-12H,4-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDUWSDDXYMPWYNF-UHFFFAOYSA-N
XLogP1.63
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.63
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 2,2,3-trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid?
The IUPAC name of 2,2,3-trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid (CID 88803463) is 2,2,3-trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid.
What is the SMILES notation for 2,2,3-trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid?
The canonical SMILES for 2,2,3-trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid is CC(C(CC1CO1)C(CC1CO1)C(=O)O)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid?
The InChIKey is DUWSDDXYMPWYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-8(15(2,3)14(18)19)11(4-9-6-20-9)12(13(16)17)5-10-7-21-10/h8-12H,4-7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2,2,3-trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid?
2,2,3-trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid has a molecular weight of 300.35 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4,5-bis(oxiran-2-ylmethyl)hexanedioic acid is sourced from PubChem (CID 88803463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).