methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate

C12H20O4 — CID 67027030

IUPACmethyl 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(C2OCCO2)CC1
InChIInChI=1S/C12H20O4/c1-14-11(13)8-9-2-4-10(5-3-9)12-15-6-7-16-12/h9-10,12H,2-8H2,1H3
InChIKeyCZNKJWIAEPKVED-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.73
Rot. Bonds3

About methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate

methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate (PubChem CID 67027030) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate
PubChem CID67027030
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(C2OCCO2)CC1
InChIInChI=1S/C12H20O4/c1-14-11(13)8-9-2-4-10(5-3-9)12-15-6-7-16-12/h9-10,12H,2-8H2,1H3
InChIKeyCZNKJWIAEPKVED-UHFFFAOYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate (CID 67027030) is methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate is COC(=O)CC1CCC(C2OCCO2)CC1.
What is the InChIKey of methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate?
The InChIKey is CZNKJWIAEPKVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-14-11(13)8-9-2-4-10(5-3-9)12-15-6-7-16-12/h9-10,12H,2-8H2,1H3.
What are the key properties of methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate?
methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate has a molecular weight of 228.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate is sourced from PubChem (CID 67027030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).