2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane

C40H67N3O15 — CID 145003680

IUPAC2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane
SMILESCC.CC.CC.CCCC(C(=O)O)C(CC)C(=O)OCCn1c(=O)n(CCOC(=O)C2CCCCC2C(=O)O)c(=O)n(CCOC(=O)C2CCCCC2C(=O)O)c1=O
InChIInChI=1S/C34H49N3O15.3C2H6/c1-3-9-21(26(38)39)20(4-2)29(44)50-17-14-35-32(47)36(15-18-51-30(45)24-12-7-5-10-22(24)27(40)41)34(49)37(33(35)48)16-19-52-31(46)25-13-8-6-11-23(25)28(42)43;3*1-2/h20-25H,3-19H2,1-2H3,(H,38,39)(H,40,41)(H,42,43);3*1-2H3
InChIKeyOUTMVTMNYUCADT-UHFFFAOYSA-N
MW829.98 g/mol
LogP4.19
Rot. Bonds19

About 2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane

2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane (PubChem CID 145003680) has the molecular formula C40H67N3O15 and a molecular weight of 829.98 g/mol. Its IUPAC name is 2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane.

Molecular Properties

Compound Name2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane
PubChem CID145003680
Molecular FormulaC40H67N3O15
Molecular Weight829.98 g/mol
Exact Mass829.46
IUPAC Name2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane
SMILESCC.CC.CC.CCCC(C(=O)O)C(CC)C(=O)OCCn1c(=O)n(CCOC(=O)C2CCCCC2C(=O)O)c(=O)n(CCOC(=O)C2CCCCC2C(=O)O)c1=O
InChIInChI=1S/C34H49N3O15.3C2H6/c1-3-9-21(26(38)39)20(4-2)29(44)50-17-14-35-32(47)36(15-18-51-30(45)24-12-7-5-10-22(24)27(40)41)34(49)37(33(35)48)16-19-52-31(46)25-13-8-6-11-23(25)28(42)43;3*1-2/h20-25H,3-19H2,1-2H3,(H,38,39)(H,40,41)(H,42,43);3*1-2H3
InChIKeyOUTMVTMNYUCADT-UHFFFAOYSA-N
XLogP4.19
TPSA256.80 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.98
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane?
The IUPAC name of 2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane (CID 145003680) is 2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane.
What is the SMILES notation for 2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane?
The canonical SMILES for 2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane is CC.CC.CC.CCCC(C(=O)O)C(CC)C(=O)OCCn1c(=O)n(CCOC(=O)C2CCCCC2C(=O)O)c(=O)n(CCOC(=O)C2CCCCC2C(=O)O)c1=O.
What is the InChIKey of 2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane?
The InChIKey is OUTMVTMNYUCADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O15.3C2H6/c1-3-9-21(26(38)39)20(4-2)29(44)50-17-14-35-32(47)36(15-18-51-30(45)24-12-7-5-10-22(24)27(40)41)34(49)37(33(35)48)16-19-52-31(46)25-13-8-6-11-23(25)28(42)43;3*1-2/h20-25H,3-19H2,1-2H3,(H,38,39)(H,40,41)(H,42,43);3*1-2H3.
What are the key properties of 2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane?
2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane has a molecular weight of 829.98 g/mol, XLogP of 4.19, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-5-[2-(3-carboxy-2-ethylhexanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxycarbonyl]cyclohexane-1-carboxylic acid;ethane is sourced from PubChem (CID 145003680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).