5-(3,3-dimethyloxiran-2-yl)-3-methylpentanal

C10H18O2 — CID 10964956

IUPAC5-(3,3-dimethyloxiran-2-yl)-3-methylpentanal
SMILESCC(CC=O)CCC1OC1(C)C
InChIInChI=1S/C10H18O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h7-9H,4-6H2,1-3H3
InChIKeyJRWQSWUIPADPPV-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.17
Rot. Bonds5

About 5-(3,3-dimethyloxiran-2-yl)-3-methylpentanal

5-(3,3-dimethyloxiran-2-yl)-3-methylpentanal (PubChem CID 10964956) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 5-(3,3-dimethyloxiran-2-yl)-3-methylpentanal.

Molecular Properties

Compound Name5-(3,3-dimethyloxiran-2-yl)-3-methylpentanal
PubChem CID10964956
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name5-(3,3-dimethyloxiran-2-yl)-3-methylpentanal
SMILESCC(CC=O)CCC1OC1(C)C
InChIInChI=1S/C10H18O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h7-9H,4-6H2,1-3H3
InChIKeyJRWQSWUIPADPPV-UHFFFAOYSA-N
XLogP2.17
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.17
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 5-(3,3-dimethyloxiran-2-yl)-3-methylpentanal?
The IUPAC name of 5-(3,3-dimethyloxiran-2-yl)-3-methylpentanal (CID 10964956) is 5-(3,3-dimethyloxiran-2-yl)-3-methylpentanal.
What is the SMILES notation for 5-(3,3-dimethyloxiran-2-yl)-3-methylpentanal?
The canonical SMILES for 5-(3,3-dimethyloxiran-2-yl)-3-methylpentanal is CC(CC=O)CCC1OC1(C)C.
What is the InChIKey of 5-(3,3-dimethyloxiran-2-yl)-3-methylpentanal?
The InChIKey is JRWQSWUIPADPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h7-9H,4-6H2,1-3H3.
What are the key properties of 5-(3,3-dimethyloxiran-2-yl)-3-methylpentanal?
5-(3,3-dimethyloxiran-2-yl)-3-methylpentanal has a molecular weight of 170.25 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethyloxiran-2-yl)-3-methylpentanal is sourced from PubChem (CID 10964956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).