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

C16H26O6 — CID 87140371

IUPAC2,3-bis(oxiran-2-ylmethyl)decanedioic acid
SMILESO=C(O)CCCCCCC(CC1CO1)C(CC1CO1)C(=O)O
InChIInChI=1S/C16H26O6/c17-15(18)6-4-2-1-3-5-11(7-12-9-21-12)14(16(19)20)8-13-10-22-13/h11-14H,1-10H2,(H,17,18)(H,19,20)
InChIKeyLNMGDLOBSRFORX-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.31
Rot. Bonds13

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

2,3-bis(oxiran-2-ylmethyl)decanedioic acid (PubChem CID 87140371) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2,3-bis(oxiran-2-ylmethyl)decanedioic acid.

Molecular Properties

Compound Name2,3-bis(oxiran-2-ylmethyl)decanedioic acid
PubChem CID87140371
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name2,3-bis(oxiran-2-ylmethyl)decanedioic acid
SMILESO=C(O)CCCCCCC(CC1CO1)C(CC1CO1)C(=O)O
InChIInChI=1S/C16H26O6/c17-15(18)6-4-2-1-3-5-11(7-12-9-21-12)14(16(19)20)8-13-10-22-13/h11-14H,1-10H2,(H,17,18)(H,19,20)
InChIKeyLNMGDLOBSRFORX-UHFFFAOYSA-N
XLogP2.31
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.31
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)decanedioic acid?
The IUPAC name of 2,3-bis(oxiran-2-ylmethyl)decanedioic acid (CID 87140371) is 2,3-bis(oxiran-2-ylmethyl)decanedioic acid.
What is the SMILES notation for 2,3-bis(oxiran-2-ylmethyl)decanedioic acid?
The canonical SMILES for 2,3-bis(oxiran-2-ylmethyl)decanedioic acid is O=C(O)CCCCCCC(CC1CO1)C(CC1CO1)C(=O)O.
What is the InChIKey of 2,3-bis(oxiran-2-ylmethyl)decanedioic acid?
The InChIKey is LNMGDLOBSRFORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c17-15(18)6-4-2-1-3-5-11(7-12-9-21-12)14(16(19)20)8-13-10-22-13/h11-14H,1-10H2,(H,17,18)(H,19,20).
What are the key properties of 2,3-bis(oxiran-2-ylmethyl)decanedioic acid?
2,3-bis(oxiran-2-ylmethyl)decanedioic acid has a molecular weight of 314.38 g/mol, XLogP of 2.31, 13 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)decanedioic acid is sourced from PubChem (CID 87140371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).