2-[1-carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid

C26H46O7 — CID 23040980

IUPAC2-[1-carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid
SMILESCCCCCCC(C)(C)C(OC(C(=O)O)(C1CO1)C(C)(C)CCCCCC)(C(=O)O)C1CO1
InChIInChI=1S/C26H46O7/c1-7-9-11-13-15-23(3,4)25(21(27)28,19-17-31-19)33-26(22(29)30,20-18-32-20)24(5,6)16-14-12-10-8-2/h19-20H,7-18H2,1-6H3,(H,27,28)(H,29,30)
InChIKeyIAOGETRTQGLAIB-UHFFFAOYSA-N
MW470.65 g/mol
LogP5.44
Rot. Bonds18

About 2-[1-carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid

2-[1-carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid (PubChem CID 23040980) has the molecular formula C26H46O7 and a molecular weight of 470.65 g/mol. Its IUPAC name is 2-[1-carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid.

Molecular Properties

Compound Name2-[1-carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid
PubChem CID23040980
Molecular FormulaC26H46O7
Molecular Weight470.65 g/mol
Exact Mass470.32
IUPAC Name2-[1-carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid
SMILESCCCCCCC(C)(C)C(OC(C(=O)O)(C1CO1)C(C)(C)CCCCCC)(C(=O)O)C1CO1
InChIInChI=1S/C26H46O7/c1-7-9-11-13-15-23(3,4)25(21(27)28,19-17-31-19)33-26(22(29)30,20-18-32-20)24(5,6)16-14-12-10-8-2/h19-20H,7-18H2,1-6H3,(H,27,28)(H,29,30)
InChIKeyIAOGETRTQGLAIB-UHFFFAOYSA-N
XLogP5.44
TPSA108.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid?
The IUPAC name of 2-[1-carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid (CID 23040980) is 2-[1-carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid.
What is the SMILES notation for 2-[1-carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid?
The canonical SMILES for 2-[1-carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid is CCCCCCC(C)(C)C(OC(C(=O)O)(C1CO1)C(C)(C)CCCCCC)(C(=O)O)C1CO1.
What is the InChIKey of 2-[1-carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid?
The InChIKey is IAOGETRTQGLAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O7/c1-7-9-11-13-15-23(3,4)25(21(27)28,19-17-31-19)33-26(22(29)30,20-18-32-20)24(5,6)16-14-12-10-8-2/h19-20H,7-18H2,1-6H3,(H,27,28)(H,29,30).
What are the key properties of 2-[1-carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid?
2-[1-carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid has a molecular weight of 470.65 g/mol, XLogP of 5.44, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carboxy-2,2-dimethyl-1-(oxiran-2-yl)octoxy]-3,3-dimethyl-2-(oxiran-2-yl)nonanoic acid is sourced from PubChem (CID 23040980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).