3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal

C11H18O2 — CID 20523395

IUPAC3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal
SMILESCC1(CCC=O)CCC2(C)OC2C1
InChIInChI=1S/C11H18O2/c1-10(4-3-7-12)5-6-11(2)9(8-10)13-11/h7,9H,3-6,8H2,1-2H3
InChIKeyPCXLXMVOTUIVJI-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.31
Rot. Bonds3

About 3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal

3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal (PubChem CID 20523395) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal.

Molecular Properties

Compound Name3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal
PubChem CID20523395
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal
SMILESCC1(CCC=O)CCC2(C)OC2C1
InChIInChI=1S/C11H18O2/c1-10(4-3-7-12)5-6-11(2)9(8-10)13-11/h7,9H,3-6,8H2,1-2H3
InChIKeyPCXLXMVOTUIVJI-UHFFFAOYSA-N
XLogP2.31
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal?
The IUPAC name of 3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal (CID 20523395) is 3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal.
What is the SMILES notation for 3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal?
The canonical SMILES for 3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal is CC1(CCC=O)CCC2(C)OC2C1.
What is the InChIKey of 3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal?
The InChIKey is PCXLXMVOTUIVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-10(4-3-7-12)5-6-11(2)9(8-10)13-11/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal?
3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal has a molecular weight of 182.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal is sourced from PubChem (CID 20523395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).