3-heptyloxirane-2-carbaldehyde

C10H18O2 — CID 55253565

IUPAC3-heptyloxirane-2-carbaldehyde
SMILESCCCCCCCC1OC1C=O
InChIInChI=1S/C10H18O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h8-10H,2-7H2,1H3
InChIKeyZAYNCWQGQVRPDV-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.31
Rot. Bonds7

About 3-heptyloxirane-2-carbaldehyde

3-heptyloxirane-2-carbaldehyde (PubChem CID 55253565) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-heptyloxirane-2-carbaldehyde.

Molecular Properties

Compound Name3-heptyloxirane-2-carbaldehyde
PubChem CID55253565
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-heptyloxirane-2-carbaldehyde
SMILESCCCCCCCC1OC1C=O
InChIInChI=1S/C10H18O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h8-10H,2-7H2,1H3
InChIKeyZAYNCWQGQVRPDV-UHFFFAOYSA-N
XLogP2.31
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.31
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 3-heptyloxirane-2-carbaldehyde?
The IUPAC name of 3-heptyloxirane-2-carbaldehyde (CID 55253565) is 3-heptyloxirane-2-carbaldehyde.
What is the SMILES notation for 3-heptyloxirane-2-carbaldehyde?
The canonical SMILES for 3-heptyloxirane-2-carbaldehyde is CCCCCCCC1OC1C=O.
What is the InChIKey of 3-heptyloxirane-2-carbaldehyde?
The InChIKey is ZAYNCWQGQVRPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h8-10H,2-7H2,1H3.
What are the key properties of 3-heptyloxirane-2-carbaldehyde?
3-heptyloxirane-2-carbaldehyde has a molecular weight of 170.25 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyloxirane-2-carbaldehyde is sourced from PubChem (CID 55253565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).