2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol

C25H42O8 — CID 145372183

IUPAC2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol
SMILESCC1(C)CCCCCCC(C)(C)c2cc(OCC(=O)O)c(cc2OCC(=O)O)C1.CO.CO
InChIInChI=1S/C23H34O6.2CH4O/c1-22(2)9-7-5-6-8-10-23(3,4)17-12-18(28-14-20(24)25)16(13-22)11-19(17)29-15-21(26)27;2*1-2/h11-12H,5-10,13-15H2,1-4H3,(H,24,25)(H,26,27);2*2H,1H3
InChIKeyXJVOGEGSWREKJE-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.03
Rot. Bonds6

About 2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol

2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol (PubChem CID 145372183) has the molecular formula C25H42O8 and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol.

Molecular Properties

Compound Name2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol
PubChem CID145372183
Molecular FormulaC25H42O8
Molecular Weight470.60 g/mol
Exact Mass470.29
IUPAC Name2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol
SMILESCC1(C)CCCCCCC(C)(C)c2cc(OCC(=O)O)c(cc2OCC(=O)O)C1.CO.CO
InChIInChI=1S/C23H34O6.2CH4O/c1-22(2)9-7-5-6-8-10-23(3,4)17-12-18(28-14-20(24)25)16(13-22)11-19(17)29-15-21(26)27;2*1-2/h11-12H,5-10,13-15H2,1-4H3,(H,24,25)(H,26,27);2*2H,1H3
InChIKeyXJVOGEGSWREKJE-UHFFFAOYSA-N
XLogP4.03
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol?
The IUPAC name of 2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol (CID 145372183) is 2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol.
What is the SMILES notation for 2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol?
The canonical SMILES for 2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol is CC1(C)CCCCCCC(C)(C)c2cc(OCC(=O)O)c(cc2OCC(=O)O)C1.CO.CO.
What is the InChIKey of 2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol?
The InChIKey is XJVOGEGSWREKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6.2CH4O/c1-22(2)9-7-5-6-8-10-23(3,4)17-12-18(28-14-20(24)25)16(13-22)11-19(17)29-15-21(26)27;2*1-2/h11-12H,5-10,13-15H2,1-4H3,(H,24,25)(H,26,27);2*2H,1H3.
What are the key properties of 2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol?
2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol has a molecular weight of 470.60 g/mol, XLogP of 4.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[14-(carboxymethoxy)-2,2,9,9-tetramethyl-12-bicyclo[9.2.2]pentadeca-1(14),11(15),12-trienyl]oxy]acetic acid;methanol is sourced from PubChem (CID 145372183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).