2,3-bis(oxiran-2-ylmethyl)dodecanedioic acid

C18H30O6 — CID 87235782

IUPAC2,3-bis(oxiran-2-ylmethyl)dodecanedioic acid
SMILESO=C(O)CCCCCCCCC(CC1CO1)C(CC1CO1)C(=O)O
InChIInChI=1S/C18H30O6/c19-17(20)8-6-4-2-1-3-5-7-13(9-14-11-23-14)16(18(21)22)10-15-12-24-15/h13-16H,1-12H2,(H,19,20)(H,21,22)
InChIKeyUWFBIFHAKDJRIQ-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.09
Rot. Bonds15

About 2,3-bis(oxiran-2-ylmethyl)dodecanedioic acid

2,3-bis(oxiran-2-ylmethyl)dodecanedioic acid (PubChem CID 87235782) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is 2,3-bis(oxiran-2-ylmethyl)dodecanedioic acid.

Molecular Properties

Compound Name2,3-bis(oxiran-2-ylmethyl)dodecanedioic acid
PubChem CID87235782
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name2,3-bis(oxiran-2-ylmethyl)dodecanedioic acid
SMILESO=C(O)CCCCCCCCC(CC1CO1)C(CC1CO1)C(=O)O
InChIInChI=1S/C18H30O6/c19-17(20)8-6-4-2-1-3-5-7-13(9-14-11-23-14)16(18(21)22)10-15-12-24-15/h13-16H,1-12H2,(H,19,20)(H,21,22)
InChIKeyUWFBIFHAKDJRIQ-UHFFFAOYSA-N
XLogP3.09
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,3-bis(oxiran-2-ylmethyl)dodecanedioic acid?
The IUPAC name of 2,3-bis(oxiran-2-ylmethyl)dodecanedioic acid (CID 87235782) is 2,3-bis(oxiran-2-ylmethyl)dodecanedioic acid.
What is the SMILES notation for 2,3-bis(oxiran-2-ylmethyl)dodecanedioic acid?
The canonical SMILES for 2,3-bis(oxiran-2-ylmethyl)dodecanedioic acid is O=C(O)CCCCCCCCC(CC1CO1)C(CC1CO1)C(=O)O.
What is the InChIKey of 2,3-bis(oxiran-2-ylmethyl)dodecanedioic acid?
The InChIKey is UWFBIFHAKDJRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c19-17(20)8-6-4-2-1-3-5-7-13(9-14-11-23-14)16(18(21)22)10-15-12-24-15/h13-16H,1-12H2,(H,19,20)(H,21,22).
What are the key properties of 2,3-bis(oxiran-2-ylmethyl)dodecanedioic acid?
2,3-bis(oxiran-2-ylmethyl)dodecanedioic acid has a molecular weight of 342.43 g/mol, XLogP of 3.09, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(oxiran-2-ylmethyl)dodecanedioic acid is sourced from PubChem (CID 87235782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).