2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid

C14H16O6 — CID 123422150

IUPAC2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)C1=CC=CCC1C(=O)O
InChIInChI=1S/C14H16O6/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16/h3-4,6,10H,1,5,7-8H2,2H3,(H,15,16)
InChIKeyBVBWOFBQGLAXPM-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.24
Rot. Bonds6

About 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid

2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 123422150) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID123422150
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)C1=CC=CCC1C(=O)O
InChIInChI=1S/C14H16O6/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16/h3-4,6,10H,1,5,7-8H2,2H3,(H,15,16)
InChIKeyBVBWOFBQGLAXPM-UHFFFAOYSA-N
XLogP1.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-(2-methylprop-2-enoyloxy)ethyl 2-methylidenebutanoate
CID 87287527
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid (CID 123422150) is 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid is C=C(C)C(=O)OCCOC(=O)C1=CC=CCC1C(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is BVBWOFBQGLAXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16/h3-4,6,10H,1,5,7-8H2,2H3,(H,15,16).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid?
2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 123422150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).