2-ethyl-1-methyl-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid

C15H22O6 — CID 152730237

IUPAC2-ethyl-1-methyl-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OC1CCCC(C)(C(=O)O)C1(CC)C(=O)O
InChIInChI=1S/C15H22O6/c1-5-15(13(19)20)10(21-11(16)9(2)3)7-6-8-14(15,4)12(17)18/h10H,2,5-8H2,1,3-4H3,(H,17,18)(H,19,20)
InChIKeyZXLOAIWBDKDDPM-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.23
Rot. Bonds5

About 2-ethyl-1-methyl-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid

2-ethyl-1-methyl-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid (PubChem CID 152730237) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-ethyl-1-methyl-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-methyl-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid
PubChem CID152730237
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name2-ethyl-1-methyl-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OC1CCCC(C)(C(=O)O)C1(CC)C(=O)O
InChIInChI=1S/C15H22O6/c1-5-15(13(19)20)10(21-11(16)9(2)3)7-6-8-14(15,4)12(17)18/h10H,2,5-8H2,1,3-4H3,(H,17,18)(H,19,20)
InChIKeyZXLOAIWBDKDDPM-UHFFFAOYSA-N
XLogP2.23
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-2-methylcyclopentyl) 2-methylprop-2-enoate;(2-ethyl-2-methylcyclopentyl) prop-2-enoate
CID 175512236
(4-ethyl-4-hydroxycyclohexyl) 2-methylprop-2-enoate
CID 130305226
prop-2-enoic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 174869515
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
(1-methyl-2-propoxycyclohexyl) 2-methylprop-2-enoate
CID 58844002
(2,2,3-trimethyl-4-tricyclo[4.2.0.01,3]octanyl) 2-methylprop-2-enoate
CID 129103079
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 18786802
(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 129103074
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
(1,1,2,2,6,6-hexamethylpiperidin-1-ium-4-yl) 2-methylprop-2-enoate
CID 134380283
(4-ethoxycyclohexyl) 2-methylprop-2-enoate
CID 147130930

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 2-ethyl-1-methyl-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid (CID 152730237) is 2-ethyl-1-methyl-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 2-ethyl-1-methyl-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 2-ethyl-1-methyl-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid is C=C(C)C(=O)OC1CCCC(C)(C(=O)O)C1(CC)C(=O)O.
What is the InChIKey of 2-ethyl-1-methyl-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is ZXLOAIWBDKDDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-5-15(13(19)20)10(21-11(16)9(2)3)7-6-8-14(15,4)12(17)18/h10H,2,5-8H2,1,3-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-ethyl-1-methyl-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid?
2-ethyl-1-methyl-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-3-(2-methylprop-2-enoyloxy)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 152730237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).