3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane

C10H16O3 — CID 54041239

IUPAC3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC1CC2OC2CC1C1OCCO1
InChIInChI=1S/C10H16O3/c1-6-4-8-9(13-8)5-7(6)10-11-2-3-12-10/h6-10H,2-5H2,1H3
InChIKeyLMMRBNATIYUQPQ-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.17
Rot. Bonds1

About 3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane

3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 54041239) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID54041239
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC1CC2OC2CC1C1OCCO1
InChIInChI=1S/C10H16O3/c1-6-4-8-9(13-8)5-7(6)10-11-2-3-12-10/h6-10H,2-5H2,1H3
InChIKeyLMMRBNATIYUQPQ-UHFFFAOYSA-N
XLogP1.17
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane (CID 54041239) is 3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane is CC1CC2OC2CC1C1OCCO1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is LMMRBNATIYUQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-4-8-9(13-8)5-7(6)10-11-2-3-12-10/h6-10H,2-5H2,1H3.
What are the key properties of 3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane?
3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 184.23 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)-4-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 54041239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).