3-methyl-5-(2,3,3-trimethyloxiran-2-yl)pentanal

C11H20O2 — CID 102131715

IUPAC3-methyl-5-(2,3,3-trimethyloxiran-2-yl)pentanal
SMILESCC(CC=O)CCC1(C)OC1(C)C
InChIInChI=1S/C11H20O2/c1-9(6-8-12)5-7-11(4)10(2,3)13-11/h8-9H,5-7H2,1-4H3
InChIKeyHNOWNGQJUJTGBN-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.56
Rot. Bonds5

About 3-methyl-5-(2,3,3-trimethyloxiran-2-yl)pentanal

3-methyl-5-(2,3,3-trimethyloxiran-2-yl)pentanal (PubChem CID 102131715) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-methyl-5-(2,3,3-trimethyloxiran-2-yl)pentanal.

Molecular Properties

Compound Name3-methyl-5-(2,3,3-trimethyloxiran-2-yl)pentanal
PubChem CID102131715
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-methyl-5-(2,3,3-trimethyloxiran-2-yl)pentanal
SMILESCC(CC=O)CCC1(C)OC1(C)C
InChIInChI=1S/C11H20O2/c1-9(6-8-12)5-7-11(4)10(2,3)13-11/h8-9H,5-7H2,1-4H3
InChIKeyHNOWNGQJUJTGBN-UHFFFAOYSA-N
XLogP2.56
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.56
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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Related Compounds

7-Methoxy-3,7-Dimethyloctanal
CID 19223
(+-)-6-Methoxy-2,6-dimethylheptanal
CID 112491
6-Methoxy-2,6-dimethyloctanal
CID 24755581
3,7-Dimethyl-7-ethoxyoctanal
CID 160707
(3S)-7-methoxy-3,7-dimethyloctanal
CID 6999891
Citronellaloxyd
CID 10964956
3,7-Dimethyl-2,3-epoxyoctanal
CID 129789698
6-Methoxy-3,6-dimethylheptanal
CID 15314919
7-Hydroxy-2,3,7-trimethyloctanal
CID 90774
Butyl 5-(3,3-dimethyloxiran-2-yl)-3-methylpentanoate
CID 13539900
(3R)-7-methoxy-3,7-dimethyloctanal
CID 6999892
6-(3,3-Dimethyloxiran-2-yl)-4-methylhexan-2-one
CID 12504320

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2,3,3-trimethyloxiran-2-yl)pentanal?
The IUPAC name of 3-methyl-5-(2,3,3-trimethyloxiran-2-yl)pentanal (CID 102131715) is 3-methyl-5-(2,3,3-trimethyloxiran-2-yl)pentanal.
What is the SMILES notation for 3-methyl-5-(2,3,3-trimethyloxiran-2-yl)pentanal?
The canonical SMILES for 3-methyl-5-(2,3,3-trimethyloxiran-2-yl)pentanal is CC(CC=O)CCC1(C)OC1(C)C.
What is the InChIKey of 3-methyl-5-(2,3,3-trimethyloxiran-2-yl)pentanal?
The InChIKey is HNOWNGQJUJTGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-9(6-8-12)5-7-11(4)10(2,3)13-11/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-methyl-5-(2,3,3-trimethyloxiran-2-yl)pentanal?
3-methyl-5-(2,3,3-trimethyloxiran-2-yl)pentanal has a molecular weight of 184.28 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2,3,3-trimethyloxiran-2-yl)pentanal is sourced from PubChem (CID 102131715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).