2-octan-3-yloxirane-2-carbaldehyde

C11H20O2 — CID 87550550

IUPAC2-octan-3-yloxirane-2-carbaldehyde
SMILESCCCCCC(CC)C1(C=O)CO1
InChIInChI=1S/C11H20O2/c1-3-5-6-7-10(4-2)11(8-12)9-13-11/h8,10H,3-7,9H2,1-2H3
InChIKeyJRCIVYOBJIZHCE-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.56
Rot. Bonds7

About 2-octan-3-yloxirane-2-carbaldehyde

2-octan-3-yloxirane-2-carbaldehyde (PubChem CID 87550550) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-octan-3-yloxirane-2-carbaldehyde.

Molecular Properties

Compound Name2-octan-3-yloxirane-2-carbaldehyde
PubChem CID87550550
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2-octan-3-yloxirane-2-carbaldehyde
SMILESCCCCCC(CC)C1(C=O)CO1
InChIInChI=1S/C11H20O2/c1-3-5-6-7-10(4-2)11(8-12)9-13-11/h8,10H,3-7,9H2,1-2H3
InChIKeyJRCIVYOBJIZHCE-UHFFFAOYSA-N
XLogP2.56
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-octan-3-yloxirane-2-carbaldehyde?
The IUPAC name of 2-octan-3-yloxirane-2-carbaldehyde (CID 87550550) is 2-octan-3-yloxirane-2-carbaldehyde.
What is the SMILES notation for 2-octan-3-yloxirane-2-carbaldehyde?
The canonical SMILES for 2-octan-3-yloxirane-2-carbaldehyde is CCCCCC(CC)C1(C=O)CO1.
What is the InChIKey of 2-octan-3-yloxirane-2-carbaldehyde?
The InChIKey is JRCIVYOBJIZHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-6-7-10(4-2)11(8-12)9-13-11/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 2-octan-3-yloxirane-2-carbaldehyde?
2-octan-3-yloxirane-2-carbaldehyde has a molecular weight of 184.28 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-3-yloxirane-2-carbaldehyde is sourced from PubChem (CID 87550550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).