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

C13H22O4 — CID 22282058

IUPACmethyl 3-[2-(1,3-dioxolan-2-yl)cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCCCC1C1OCCO1
InChIInChI=1S/C13H22O4/c1-15-12(14)7-6-10-4-2-3-5-11(10)13-16-8-9-17-13/h10-11,13H,2-9H2,1H3
InChIKeyBLDILZWHAGIASG-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.12
Rot. Bonds4

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

methyl 3-[2-(1,3-dioxolan-2-yl)cyclohexyl]propanoate (PubChem CID 22282058) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 3-[2-(1,3-dioxolan-2-yl)cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(1,3-dioxolan-2-yl)cyclohexyl]propanoate
PubChem CID22282058
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 3-[2-(1,3-dioxolan-2-yl)cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCCCC1C1OCCO1
InChIInChI=1S/C13H22O4/c1-15-12(14)7-6-10-4-2-3-5-11(10)13-16-8-9-17-13/h10-11,13H,2-9H2,1H3
InChIKeyBLDILZWHAGIASG-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1,3-dioxolan-2-yl)cyclohexyl]propanoate?
The IUPAC name of methyl 3-[2-(1,3-dioxolan-2-yl)cyclohexyl]propanoate (CID 22282058) is methyl 3-[2-(1,3-dioxolan-2-yl)cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[2-(1,3-dioxolan-2-yl)cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[2-(1,3-dioxolan-2-yl)cyclohexyl]propanoate is COC(=O)CCC1CCCCC1C1OCCO1.
What is the InChIKey of methyl 3-[2-(1,3-dioxolan-2-yl)cyclohexyl]propanoate?
The InChIKey is BLDILZWHAGIASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-15-12(14)7-6-10-4-2-3-5-11(10)13-16-8-9-17-13/h10-11,13H,2-9H2,1H3.
What are the key properties of methyl 3-[2-(1,3-dioxolan-2-yl)cyclohexyl]propanoate?
methyl 3-[2-(1,3-dioxolan-2-yl)cyclohexyl]propanoate has a molecular weight of 242.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1,3-dioxolan-2-yl)cyclohexyl]propanoate is sourced from PubChem (CID 22282058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).