ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate

C14H22O5 — CID 20705511

IUPACethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCC1CC(C(=O)OCC)CCC1O
InChIInChI=1S/C14H22O5/c1-4-18-14(17)10-5-6-12(15)11(7-10)8-19-13(16)9(2)3/h10-12,15H,2,4-8H2,1,3H3
InChIKeyQHVUTDGAWNWXFH-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.45
Rot. Bonds5

About ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate

ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate (PubChem CID 20705511) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate
PubChem CID20705511
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCC1CC(C(=O)OCC)CCC1O
InChIInChI=1S/C14H22O5/c1-4-18-14(17)10-5-6-12(15)11(7-10)8-19-13(16)9(2)3/h10-12,15H,2,4-8H2,1,3H3
InChIKeyQHVUTDGAWNWXFH-UHFFFAOYSA-N
XLogP1.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.45
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

4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 20098006
[4-Hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 20670927
7-Oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate
CID 20670929
[5-(Acetyloxymethyl)-2-hydroxycyclohexyl]methyl 2-methylprop-2-enoate
CID 20705493
4-(2-Methylprop-2-enoyloxy)cyclohexane-1-carboxylic acid
CID 23295551
2-[2-Hydroxy-4-(2-methylprop-2-enoyloxy)butyl]butanedioic acid
CID 54307107
[2-Hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]methyl 2,2-dimethylbutanoate
CID 57579447
4-(2-Methylprop-2-enoyloxy)cyclohexane-1-carboxylate
CID 58108032
4-(2-Methylprop-2-enoyloxy)adamantane-1-carboxylic acid
CID 58108068
5-[2-Hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]carbonylcyclohexane-1,3-dicarboxylic acid
CID 58454445
4-But-2-enoyloxycyclohexane-1-carboxylic acid
CID 67789284
(2-Ethyl-5-hydroxyhexyl) 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate
CID 68023879

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate (CID 20705511) is ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate is C=C(C)C(=O)OCC1CC(C(=O)OCC)CCC1O.
What is the InChIKey of ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
The InChIKey is QHVUTDGAWNWXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-4-18-14(17)10-5-6-12(15)11(7-10)8-19-13(16)9(2)3/h10-12,15H,2,4-8H2,1,3H3.
What are the key properties of ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate has a molecular weight of 270.32 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 20705511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).