7-methyl-1,4-dioxaspiro[4.5]dec-6-ene;methyl formate

C11H18O4 — CID 170721286

IUPAC7-methyl-1,4-dioxaspiro[4.5]dec-6-ene;methyl formate
SMILESCC1=CC2(CCC1)OCCO2.COC=O
InChIInChI=1S/C9H14O2.C2H4O2/c1-8-3-2-4-9(7-8)10-5-6-11-9;1-4-2-3/h7H,2-6H2,1H3;2H,1H3
InChIKeyZCEGDNZLCQJTEJ-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.65
Rot. Bonds1

About 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene;methyl formate

7-methyl-1,4-dioxaspiro[4.5]dec-6-ene;methyl formate (PubChem CID 170721286) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene;methyl formate.

Molecular Properties

Compound Name7-methyl-1,4-dioxaspiro[4.5]dec-6-ene;methyl formate
PubChem CID170721286
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name7-methyl-1,4-dioxaspiro[4.5]dec-6-ene;methyl formate
SMILESCC1=CC2(CCC1)OCCO2.COC=O
InChIInChI=1S/C9H14O2.C2H4O2/c1-8-3-2-4-9(7-8)10-5-6-11-9;1-4-2-3/h7H,2-6H2,1H3;2H,1H3
InChIKeyZCEGDNZLCQJTEJ-UHFFFAOYSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene;methyl formate?
The IUPAC name of 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene;methyl formate (CID 170721286) is 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene;methyl formate.
What is the SMILES notation for 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene;methyl formate?
The canonical SMILES for 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene;methyl formate is CC1=CC2(CCC1)OCCO2.COC=O.
What is the InChIKey of 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene;methyl formate?
The InChIKey is ZCEGDNZLCQJTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.C2H4O2/c1-8-3-2-4-9(7-8)10-5-6-11-9;1-4-2-3/h7H,2-6H2,1H3;2H,1H3.
What are the key properties of 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene;methyl formate?
7-methyl-1,4-dioxaspiro[4.5]dec-6-ene;methyl formate has a molecular weight of 214.26 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,4-dioxaspiro[4.5]dec-6-ene;methyl formate is sourced from PubChem (CID 170721286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).