1-methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid

C14H18O6 — CID 21331365

IUPAC1-methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid
SMILESC=CC(=O)OCCOC(=O)C1CCC=CC1(C)C(=O)O
InChIInChI=1S/C14H18O6/c1-3-11(15)19-8-9-20-12(16)10-6-4-5-7-14(10,2)13(17)18/h3,5,7,10H,1,4,6,8-9H2,2H3,(H,17,18)
InChIKeyWWFIHCBRHIKGFL-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.32
Rot. Bonds6

About 1-methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid

1-methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid (PubChem CID 21331365) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid
PubChem CID21331365
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name1-methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid
SMILESC=CC(=O)OCCOC(=O)C1CCC=CC1(C)C(=O)O
InChIInChI=1S/C14H18O6/c1-3-11(15)19-8-9-20-12(16)10-6-4-5-7-14(10,2)13(17)18/h3,5,7,10H,1,4,6,8-9H2,2H3,(H,17,18)
InChIKeyWWFIHCBRHIKGFL-UHFFFAOYSA-N
XLogP1.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hydron;2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 174724217
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
[3-oxo-3-[2-(3-prop-2-enoyloxypropanoyl)cyclohexyl]propyl] prop-2-enoate
CID 90972924
3-(2-prop-2-enoyloxyethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 69022996
1-prop-2-enoyloxy-2-propoxycarbonylcyclohexane-1-carboxylic acid
CID 174501872
2-(2-prop-2-enoyloxyethyl)-3H-thiophene-2-carboxylic acid
CID 67621273
4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 121346810
cyclohexyl 2-methylprop-2-enoate;2-methoxyethyl prop-2-enoate
CID 159401375
2-(2,2,3,3-tetramethyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate
CID 89033561
4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 146495974
[4-oxo-4-[4-(4-prop-2-enoyloxybutanoyl)cyclohexyl]butyl] prop-2-enoate
CID 54258663
2-ethoxycarbonyl-1-prop-2-enoyloxycyclohexane-1-carboxylic acid
CID 150323140

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 1-methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid (CID 21331365) is 1-methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 1-methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 1-methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid is C=CC(=O)OCCOC(=O)C1CCC=CC1(C)C(=O)O.
What is the InChIKey of 1-methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid?
The InChIKey is WWFIHCBRHIKGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-3-11(15)19-8-9-20-12(16)10-6-4-5-7-14(10,2)13(17)18/h3,5,7,10H,1,4,6,8-9H2,2H3,(H,17,18).
What are the key properties of 1-methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid?
1-methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid has a molecular weight of 282.29 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(2-prop-2-enoyloxyethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 21331365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).