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

C14H22O6 — CID 175357095

IUPAC2,3-bis(oxiran-2-ylmethyl)octanedioic acid
SMILESO=C(O)CCCCC(CC1CO1)C(CC1CO1)C(=O)O
InChIInChI=1S/C14H22O6/c15-13(16)4-2-1-3-9(5-10-7-19-10)12(14(17)18)6-11-8-20-11/h9-12H,1-8H2,(H,15,16)(H,17,18)
InChIKeyGTWVHKOZNFOFBB-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.53
Rot. Bonds11

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

2,3-bis(oxiran-2-ylmethyl)octanedioic acid (PubChem CID 175357095) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2,3-bis(oxiran-2-ylmethyl)octanedioic acid.

Molecular Properties

Compound Name2,3-bis(oxiran-2-ylmethyl)octanedioic acid
PubChem CID175357095
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name2,3-bis(oxiran-2-ylmethyl)octanedioic acid
SMILESO=C(O)CCCCC(CC1CO1)C(CC1CO1)C(=O)O
InChIInChI=1S/C14H22O6/c15-13(16)4-2-1-3-9(5-10-7-19-10)12(14(17)18)6-11-8-20-11/h9-12H,1-8H2,(H,15,16)(H,17,18)
InChIKeyGTWVHKOZNFOFBB-UHFFFAOYSA-N
XLogP1.53
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.53
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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Related Compounds

10,10-dimethyl-2-(oxiran-2-ylmethyl)undecanoic acid
CID 162063224
5-[(2S)-oxiran-2-yl]pentanoic acid
CID 124512995
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
7-(oxiran-2-yl)octanoic acid
CID 90805841
2,3-bis(3-methylbutyl)nonanedioic acid
CID 174876794
2,3-bis(3-methylbutyl)decanedioic acid
CID 174750706
2-tert-butylicosanedioic acid
CID 138542827
2-propan-2-ylheptadecanedioic acid;dihydrochloride
CID 89462936
henicosane-1,11,21-tricarboxylic acid
CID 12632759
2-nonan-5-ylhexanedioic acid
CID 19830332
octadec-9-enoic acid;oxiran-2-ylmethanol
CID 173054254
2,4-bis(3-methylbutyl)-3-propan-2-yldodecanedioic acid
CID 174694888

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(oxiran-2-ylmethyl)octanedioic acid?
The IUPAC name of 2,3-bis(oxiran-2-ylmethyl)octanedioic acid (CID 175357095) is 2,3-bis(oxiran-2-ylmethyl)octanedioic acid.
What is the SMILES notation for 2,3-bis(oxiran-2-ylmethyl)octanedioic acid?
The canonical SMILES for 2,3-bis(oxiran-2-ylmethyl)octanedioic acid is O=C(O)CCCCC(CC1CO1)C(CC1CO1)C(=O)O.
What is the InChIKey of 2,3-bis(oxiran-2-ylmethyl)octanedioic acid?
The InChIKey is GTWVHKOZNFOFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c15-13(16)4-2-1-3-9(5-10-7-19-10)12(14(17)18)6-11-8-20-11/h9-12H,1-8H2,(H,15,16)(H,17,18).
What are the key properties of 2,3-bis(oxiran-2-ylmethyl)octanedioic acid?
2,3-bis(oxiran-2-ylmethyl)octanedioic acid has a molecular weight of 286.32 g/mol, XLogP of 1.53, 11 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)octanedioic acid is sourced from PubChem (CID 175357095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).