4-(4,4-dimethyl-2-oxo-6-oxabicyclo[3.1.0]hexan-1-yl)pentanal

C12H18O3 — CID 72800796

IUPAC4-(4,4-dimethyl-2-oxo-6-oxabicyclo[3.1.0]hexan-1-yl)pentanal
SMILESCC(CCC=O)C12OC1C(C)(C)CC2=O
InChIInChI=1S/C12H18O3/c1-8(5-4-6-13)12-9(14)7-11(2,3)10(12)15-12/h6,8,10H,4-5,7H2,1-3H3
InChIKeySOLLJBZEAXFWET-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.74
Rot. Bonds4

About 4-(4,4-dimethyl-2-oxo-6-oxabicyclo[3.1.0]hexan-1-yl)pentanal

4-(4,4-dimethyl-2-oxo-6-oxabicyclo[3.1.0]hexan-1-yl)pentanal (PubChem CID 72800796) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-(4,4-dimethyl-2-oxo-6-oxabicyclo[3.1.0]hexan-1-yl)pentanal.

Molecular Properties

Compound Name4-(4,4-dimethyl-2-oxo-6-oxabicyclo[3.1.0]hexan-1-yl)pentanal
PubChem CID72800796
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-(4,4-dimethyl-2-oxo-6-oxabicyclo[3.1.0]hexan-1-yl)pentanal
SMILESCC(CCC=O)C12OC1C(C)(C)CC2=O
InChIInChI=1S/C12H18O3/c1-8(5-4-6-13)12-9(14)7-11(2,3)10(12)15-12/h6,8,10H,4-5,7H2,1-3H3
InChIKeySOLLJBZEAXFWET-UHFFFAOYSA-N
XLogP1.74
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(4,4-dimethyl-2-oxo-6-oxabicyclo[3.1.0]hexan-1-yl)pentanal?
The IUPAC name of 4-(4,4-dimethyl-2-oxo-6-oxabicyclo[3.1.0]hexan-1-yl)pentanal (CID 72800796) is 4-(4,4-dimethyl-2-oxo-6-oxabicyclo[3.1.0]hexan-1-yl)pentanal.
What is the SMILES notation for 4-(4,4-dimethyl-2-oxo-6-oxabicyclo[3.1.0]hexan-1-yl)pentanal?
The canonical SMILES for 4-(4,4-dimethyl-2-oxo-6-oxabicyclo[3.1.0]hexan-1-yl)pentanal is CC(CCC=O)C12OC1C(C)(C)CC2=O.
What is the InChIKey of 4-(4,4-dimethyl-2-oxo-6-oxabicyclo[3.1.0]hexan-1-yl)pentanal?
The InChIKey is SOLLJBZEAXFWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(5-4-6-13)12-9(14)7-11(2,3)10(12)15-12/h6,8,10H,4-5,7H2,1-3H3.
What are the key properties of 4-(4,4-dimethyl-2-oxo-6-oxabicyclo[3.1.0]hexan-1-yl)pentanal?
4-(4,4-dimethyl-2-oxo-6-oxabicyclo[3.1.0]hexan-1-yl)pentanal has a molecular weight of 210.27 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-2-oxo-6-oxabicyclo[3.1.0]hexan-1-yl)pentanal is sourced from PubChem (CID 72800796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).