2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid

C18H28O6 — CID 90402442

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCC1(C(=O)OC(C)(C)C)CCCCC1C(=O)O
InChIInChI=1S/C18H28O6/c1-12(2)15(21)23-11-10-18(16(22)24-17(3,4)5)9-7-6-8-13(18)14(19)20/h13H,1,6-11H2,2-5H3,(H,19,20)
InChIKeyYDFDRXHQUDYPDY-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.10
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid (PubChem CID 90402442) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid
PubChem CID90402442
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCC1(C(=O)OC(C)(C)C)CCCCC1C(=O)O
InChIInChI=1S/C18H28O6/c1-12(2)15(21)23-11-10-18(16(22)24-17(3,4)5)9-7-6-8-13(18)14(19)20/h13H,1,6-11H2,2-5H3,(H,19,20)
InChIKeyYDFDRXHQUDYPDY-UHFFFAOYSA-N
XLogP3.10
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.10
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-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid (CID 90402442) is 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid is C=C(C)C(=O)OCCC1(C(=O)OC(C)(C)C)CCCCC1C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is YDFDRXHQUDYPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c1-12(2)15(21)23-11-10-18(16(22)24-17(3,4)5)9-7-6-8-13(18)14(19)20/h13H,1,6-11H2,2-5H3,(H,19,20).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 340.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90402442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).