methyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate

C12H18O4 — CID 118320780

IUPACmethyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate
SMILESCOC(=O)CC1CCC2OC3CCC2(C3)O1
InChIInChI=1S/C12H18O4/c1-14-11(13)6-8-2-3-10-12(16-8)5-4-9(7-12)15-10/h8-10H,2-7H2,1H3
InChIKeyRBTYVEVEPVZKSU-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.42
Rot. Bonds2

About methyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate

methyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate (PubChem CID 118320780) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate
PubChem CID118320780
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate
SMILESCOC(=O)CC1CCC2OC3CCC2(C3)O1
InChIInChI=1S/C12H18O4/c1-14-11(13)6-8-2-3-10-12(16-8)5-4-9(7-12)15-10/h8-10H,2-7H2,1H3
InChIKeyRBTYVEVEPVZKSU-UHFFFAOYSA-N
XLogP1.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate?
The IUPAC name of methyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate (CID 118320780) is methyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate.
What is the SMILES notation for methyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate?
The canonical SMILES for methyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate is COC(=O)CC1CCC2OC3CCC2(C3)O1.
What is the InChIKey of methyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate?
The InChIKey is RBTYVEVEPVZKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-14-11(13)6-8-2-3-10-12(16-8)5-4-9(7-12)15-10/h8-10H,2-7H2,1H3.
What are the key properties of methyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate?
methyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate has a molecular weight of 226.27 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,7-dioxatricyclo[6.2.1.01,6]undecan-3-yl)acetate is sourced from PubChem (CID 118320780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).