2-methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid

C16H24O6 — CID 170842331

IUPAC2-methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCC(C)OC(=O)C1(C)CCCCC1C(=O)O
InChIInChI=1S/C16H24O6/c1-10(2)14(19)21-9-11(3)22-15(20)16(4)8-6-5-7-12(16)13(17)18/h11-12H,1,5-9H2,2-4H3,(H,17,18)
InChIKeyNMWCBUIXOQHHBW-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.32
Rot. Bonds6

About 2-methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid

2-methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 170842331) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 2-methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID170842331
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name2-methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCC(C)OC(=O)C1(C)CCCCC1C(=O)O
InChIInChI=1S/C16H24O6/c1-10(2)14(19)21-9-11(3)22-15(20)16(4)8-6-5-7-12(16)13(17)18/h11-12H,1,5-9H2,2-4H3,(H,17,18)
InChIKeyNMWCBUIXOQHHBW-UHFFFAOYSA-N
XLogP2.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid (CID 170842331) is 2-methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid is C=C(C)C(=O)OCC(C)OC(=O)C1(C)CCCCC1C(=O)O.
What is the InChIKey of 2-methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is NMWCBUIXOQHHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-10(2)14(19)21-9-11(3)22-15(20)16(4)8-6-5-7-12(16)13(17)18/h11-12H,1,5-9H2,2-4H3,(H,17,18).
What are the key properties of 2-methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid?
2-methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 312.36 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170842331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).