methyl 3-(4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

C14H22O4 — CID 85408959

IUPACmethyl 3-(4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCOC(=O)CCC1CC2CC1C1OC(C)(C)OC21
InChIInChI=1S/C14H22O4/c1-14(2)17-12-9-6-8(4-5-11(15)16-3)10(7-9)13(12)18-14/h8-10,12-13H,4-7H2,1-3H3
InChIKeyWZANLEODIABPPD-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.12
Rot. Bonds3

About methyl 3-(4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

methyl 3-(4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (PubChem CID 85408959) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 3-(4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
PubChem CID85408959
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 3-(4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCOC(=O)CCC1CC2CC1C1OC(C)(C)OC21
InChIInChI=1S/C14H22O4/c1-14(2)17-12-9-6-8(4-5-11(15)16-3)10(7-9)13(12)18-14/h8-10,12-13H,4-7H2,1-3H3
InChIKeyWZANLEODIABPPD-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
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-(4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The IUPAC name of methyl 3-(4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (CID 85408959) is methyl 3-(4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.
What is the SMILES notation for methyl 3-(4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The canonical SMILES for methyl 3-(4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is COC(=O)CCC1CC2CC1C1OC(C)(C)OC21.
What is the InChIKey of methyl 3-(4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The InChIKey is WZANLEODIABPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-14(2)17-12-9-6-8(4-5-11(15)16-3)10(7-9)13(12)18-14/h8-10,12-13H,4-7H2,1-3H3.
What are the key properties of methyl 3-(4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
methyl 3-(4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate has a molecular weight of 254.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is sourced from PubChem (CID 85408959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).