ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate

C21H38O5 — CID 159386259

IUPACethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(C)CC1.CCOC(=O)C1(C)CCC(O)CC1
InChIInChI=1S/C11H20O2.C10H18O3/c1-4-13-10(12)11(3)7-5-9(2)6-8-11;1-3-13-9(12)10(2)6-4-8(11)5-7-10/h9H,4-8H2,1-3H3;8,11H,3-7H2,1-2H3
InChIKeyLLNLTOZDPKDIGR-UHFFFAOYSA-N
MW370.53 g/mol
LogP4.26
Rot. Bonds4

About ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate

ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate (PubChem CID 159386259) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate
PubChem CID159386259
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Nameethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(C)CC1.CCOC(=O)C1(C)CCC(O)CC1
InChIInChI=1S/C11H20O2.C10H18O3/c1-4-13-10(12)11(3)7-5-9(2)6-8-11;1-3-13-9(12)10(2)6-4-8(11)5-7-10/h9H,4-8H2,1-3H3;8,11H,3-7H2,1-2H3
InChIKeyLLNLTOZDPKDIGR-UHFFFAOYSA-N
XLogP4.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate (CID 159386259) is ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(C)CC1.CCOC(=O)C1(C)CCC(O)CC1.
What is the InChIKey of ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate?
The InChIKey is LLNLTOZDPKDIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C10H18O3/c1-4-13-10(12)11(3)7-5-9(2)6-8-11;1-3-13-9(12)10(2)6-4-8(11)5-7-10/h9H,4-8H2,1-3H3;8,11H,3-7H2,1-2H3.
What are the key properties of ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate?
ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate has a molecular weight of 370.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 159386259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).