methyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate

C12H20O4 — CID 11379181

IUPACmethyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C2OCCCO2)CC1
InChIInChI=1S/C12H20O4/c1-14-11(13)9-3-5-10(6-4-9)12-15-7-2-8-16-12/h9-10,12H,2-8H2,1H3
InChIKeyIUOHTVPPYSYOAG-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.73
Rot. Bonds2

About methyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate

methyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate (PubChem CID 11379181) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate
PubChem CID11379181
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C2OCCCO2)CC1
InChIInChI=1S/C12H20O4/c1-14-11(13)9-3-5-10(6-4-9)12-15-7-2-8-16-12/h9-10,12H,2-8H2,1H3
InChIKeyIUOHTVPPYSYOAG-UHFFFAOYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate (CID 11379181) is methyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate is COC(=O)C1CCC(C2OCCCO2)CC1.
What is the InChIKey of methyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate?
The InChIKey is IUOHTVPPYSYOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-14-11(13)9-3-5-10(6-4-9)12-15-7-2-8-16-12/h9-10,12H,2-8H2,1H3.
What are the key properties of methyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate?
methyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dioxan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 11379181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).