4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid

C14H20O6 — CID 58454392

IUPAC4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C14H20O6/c1-9(2)13(17)19-7-8-20-14(18)11-5-3-10(4-6-11)12(15)16/h10-11H,1,3-8H2,2H3,(H,15,16)
InChIKeyBDNZVBFATOTLAG-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.54
Rot. Bonds6

About 4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid

4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 58454392) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID58454392
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCOC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C14H20O6/c1-9(2)13(17)19-7-8-20-14(18)11-5-3-10(4-6-11)12(15)16/h10-11H,1,3-8H2,2H3,(H,15,16)
InChIKeyBDNZVBFATOTLAG-UHFFFAOYSA-N
XLogP1.54
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.54
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

1,2-Cyclohexanedicarboxylic acid, 1-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl] ester
CID 6452386
2-[2-(2-Methylprop-2-enoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid
CID 18626843
2-[1-(2-Methylprop-2-enoyloxy)propan-2-yloxycarbonyl]cyclohexane-1-carboxylic acid
CID 21562229
cis-(1R,2S)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118855728
cis-(1S,2R)-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 124301992
1-[2-(2-Methylprop-2-enoyloxy)ethyl]cyclohexane-1,4-dicarboxylic acid
CID 18386447
2-(2-Methylprop-2-enoyloxy)ethyl 2-methylcyclohexane-1-carboxylate
CID 20682595
[4-(Hydroxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 22245523
5-[2-(2-Methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1,3-dicarboxylic acid
CID 22460259
Methyl 2-[4-(hydroxymethyl)cyclohexyl]prop-2-enoate
CID 23077937
2-[4-(2-Methylprop-2-enoyloxy)butyl]butanedioic acid
CID 53682061
Ethyl 2-[4-(2-hydroxyethyl)cyclohexyl]prop-2-enoate
CID 57014524

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid (CID 58454392) is 4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid is C=C(C)C(=O)OCCOC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is BDNZVBFATOTLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-9(2)13(17)19-7-8-20-14(18)11-5-3-10(4-6-11)12(15)16/h10-11H,1,3-8H2,2H3,(H,15,16).
What are the key properties of 4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58454392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).