2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid

C27H42O10 — CID 118030844

IUPAC2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCC1(COC(=O)C2CCCCC2C(=O)O)COC(C(C)(C)COC(=O)C2CCCCC2C(=O)O)OC1
InChIInChI=1S/C27H42O10/c1-4-27(14-35-24(33)20-12-8-6-10-18(20)22(30)31)15-36-25(37-16-27)26(2,3)13-34-23(32)19-11-7-5-9-17(19)21(28)29/h17-20,25H,4-16H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyMHBAGXMREKNBFG-UHFFFAOYSA-N
MW526.62 g/mol
LogP3.65
Rot. Bonds10

About 2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid

2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 118030844) has the molecular formula C27H42O10 and a molecular weight of 526.62 g/mol. Its IUPAC name is 2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID118030844
Molecular FormulaC27H42O10
Molecular Weight526.62 g/mol
Exact Mass526.28
IUPAC Name2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCC1(COC(=O)C2CCCCC2C(=O)O)COC(C(C)(C)COC(=O)C2CCCCC2C(=O)O)OC1
InChIInChI=1S/C27H42O10/c1-4-27(14-35-24(33)20-12-8-6-10-18(20)22(30)31)15-36-25(37-16-27)26(2,3)13-34-23(32)19-11-7-5-9-17(19)21(28)29/h17-20,25H,4-16H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyMHBAGXMREKNBFG-UHFFFAOYSA-N
XLogP3.65
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid (CID 118030844) is 2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid is CCC1(COC(=O)C2CCCCC2C(=O)O)COC(C(C)(C)COC(=O)C2CCCCC2C(=O)O)OC1.
What is the InChIKey of 2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is MHBAGXMREKNBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O10/c1-4-27(14-35-24(33)20-12-8-6-10-18(20)22(30)31)15-36-25(37-16-27)26(2,3)13-34-23(32)19-11-7-5-9-17(19)21(28)29/h17-20,25H,4-16H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 526.62 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118030844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).