2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid

C13H18O6 — CID 150323140

IUPAC2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid
SMILESC=CC(=O)OC1(C(=O)O)CCCCC1C(=O)OCC
InChIInChI=1S/C13H18O6/c1-3-10(14)19-13(12(16)17)8-6-5-7-9(13)11(15)18-4-2/h3,9H,1,4-8H2,2H3,(H,16,17)
InChIKeyGOBIQQAHHOBUTN-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.29
Rot. Bonds5

About 2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid

2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid (PubChem CID 150323140) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid
PubChem CID150323140
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid
SMILESC=CC(=O)OC1(C(=O)O)CCCCC1C(=O)OCC
InChIInChI=1S/C13H18O6/c1-3-10(14)19-13(12(16)17)8-6-5-7-9(13)11(15)18-4-2/h3,9H,1,4-8H2,2H3,(H,16,17)
InChIKeyGOBIQQAHHOBUTN-UHFFFAOYSA-N
XLogP1.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.29
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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Related Compounds

1-prop-2-enoyloxy-2-propoxycarbonylcyclohexane-1-carboxylic acid
CID 174501872
2-O-dodecyl 1-O-nonyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174499313
2-O-dodecyl 1-O-heptyl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174485179
1-O-nonyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174499286
1-O-octyl 2-O-propan-2-yl 1-prop-2-enoyloxycyclohexane-1,2-dicarboxylate
CID 174485167
diethyl 1-propylcyclohexane-1,2-dicarboxylate
CID 146562592
2,3-di(propan-2-yl)-1-prop-2-enoyloxycyclopentane-1-carboxylic acid
CID 23547713
ethyl 2-ethenyl-2-methylcyclobutane-1-carboxylate
CID 21494881
2-(2-ethoxycarbonyl-1-ethylcyclohexyl)acetic acid
CID 19964200
[1-(3-ethylpentan-3-yl)cyclohexyl] prop-2-enoate
CID 66663238
3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate
CID 67103551
1-(2-prop-2-enoyloxypropyl)cyclohexane-1,2-dicarboxylic acid
CID 56634315

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid?
The IUPAC name of 2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid (CID 150323140) is 2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid?
The canonical SMILES for 2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid is C=CC(=O)OC1(C(=O)O)CCCCC1C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid?
The InChIKey is GOBIQQAHHOBUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-3-10(14)19-13(12(16)17)8-6-5-7-9(13)11(15)18-4-2/h3,9H,1,4-8H2,2H3,(H,16,17).
What are the key properties of 2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid?
2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 150323140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).