methyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate

C20H34O4 — CID 18979508

IUPACmethyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C2CCC(CCC3OCCCO3)CC2)CC1
InChIInChI=1S/C20H34O4/c1-22-20(21)18-10-8-17(9-11-18)16-6-3-15(4-7-16)5-12-19-23-13-2-14-24-19/h15-19H,2-14H2,1H3
InChIKeyHYQKXPLWWUSGMC-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.32
Rot. Bonds5

About methyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate

methyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate (PubChem CID 18979508) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is methyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate
PubChem CID18979508
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Namemethyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C2CCC(CCC3OCCCO3)CC2)CC1
InChIInChI=1S/C20H34O4/c1-22-20(21)18-10-8-17(9-11-18)16-6-3-15(4-7-16)5-12-19-23-13-2-14-24-19/h15-19H,2-14H2,1H3
InChIKeyHYQKXPLWWUSGMC-UHFFFAOYSA-N
XLogP4.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate (CID 18979508) is methyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C2CCC(CCC3OCCCO3)CC2)CC1.
What is the InChIKey of methyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate?
The InChIKey is HYQKXPLWWUSGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-22-20(21)18-10-8-17(9-11-18)16-6-3-15(4-7-16)5-12-19-23-13-2-14-24-19/h15-19H,2-14H2,1H3.
What are the key properties of methyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate?
methyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate has a molecular weight of 338.49 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(1,3-dioxan-2-yl)ethyl]cyclohexyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 18979508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).