4-methyl-4-(3-methyloxiran-2-yl)pentanal

C9H16O2 — CID 89270518

IUPAC4-methyl-4-(3-methyloxiran-2-yl)pentanal
SMILESCC1OC1C(C)(C)CCC=O
InChIInChI=1S/C9H16O2/c1-7-8(11-7)9(2,3)5-4-6-10/h6-8H,4-5H2,1-3H3
InChIKeyIUYATFHTXCTYFE-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.78
Rot. Bonds4

About 4-methyl-4-(3-methyloxiran-2-yl)pentanal

4-methyl-4-(3-methyloxiran-2-yl)pentanal (PubChem CID 89270518) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-methyl-4-(3-methyloxiran-2-yl)pentanal.

Molecular Properties

Compound Name4-methyl-4-(3-methyloxiran-2-yl)pentanal
PubChem CID89270518
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-methyl-4-(3-methyloxiran-2-yl)pentanal
SMILESCC1OC1C(C)(C)CCC=O
InChIInChI=1S/C9H16O2/c1-7-8(11-7)9(2,3)5-4-6-10/h6-8H,4-5H2,1-3H3
InChIKeyIUYATFHTXCTYFE-UHFFFAOYSA-N
XLogP1.78
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.78
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

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6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal
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4,4-dimethyloct-5-enal
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4,4,8-trimethylnon-7-enal
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2-methyl-3-(4-methyloctan-4-yl)oxirane
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3-methyloxiran-2-yl)pentanal?
The IUPAC name of 4-methyl-4-(3-methyloxiran-2-yl)pentanal (CID 89270518) is 4-methyl-4-(3-methyloxiran-2-yl)pentanal.
What is the SMILES notation for 4-methyl-4-(3-methyloxiran-2-yl)pentanal?
The canonical SMILES for 4-methyl-4-(3-methyloxiran-2-yl)pentanal is CC1OC1C(C)(C)CCC=O.
What is the InChIKey of 4-methyl-4-(3-methyloxiran-2-yl)pentanal?
The InChIKey is IUYATFHTXCTYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7-8(11-7)9(2,3)5-4-6-10/h6-8H,4-5H2,1-3H3.
What are the key properties of 4-methyl-4-(3-methyloxiran-2-yl)pentanal?
4-methyl-4-(3-methyloxiran-2-yl)pentanal has a molecular weight of 156.22 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3-methyloxiran-2-yl)pentanal is sourced from PubChem (CID 89270518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).