(2R,3S)-3-cyclohexyloxirane-2-carbaldehyde

C9H14O2 — CID 15453142

IUPAC(2R,3S)-3-cyclohexyloxirane-2-carbaldehyde
SMILESO=C[C@@H]1O[C@H]1C1CCCCC1
InChIInChI=1S/C9H14O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h6-9H,1-5H2/t8-,9-/m0/s1
InChIKeyPVZQJYGBIKXVAN-IUCAKERBSA-N
MW154.21 g/mol
LogP1.53
Rot. Bonds2

About (2R,3S)-3-cyclohexyloxirane-2-carbaldehyde

(2R,3S)-3-cyclohexyloxirane-2-carbaldehyde (PubChem CID 15453142) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (2R,3S)-3-cyclohexyloxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-3-cyclohexyloxirane-2-carbaldehyde
PubChem CID15453142
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(2R,3S)-3-cyclohexyloxirane-2-carbaldehyde
SMILESO=C[C@@H]1O[C@H]1C1CCCCC1
InChIInChI=1S/C9H14O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h6-9H,1-5H2/t8-,9-/m0/s1
InChIKeyPVZQJYGBIKXVAN-IUCAKERBSA-N
XLogP1.53
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.53
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 (2R,3S)-3-cyclohexyloxirane-2-carbaldehyde?
The IUPAC name of (2R,3S)-3-cyclohexyloxirane-2-carbaldehyde (CID 15453142) is (2R,3S)-3-cyclohexyloxirane-2-carbaldehyde.
What is the SMILES notation for (2R,3S)-3-cyclohexyloxirane-2-carbaldehyde?
The canonical SMILES for (2R,3S)-3-cyclohexyloxirane-2-carbaldehyde is O=C[C@@H]1O[C@H]1C1CCCCC1.
What is the InChIKey of (2R,3S)-3-cyclohexyloxirane-2-carbaldehyde?
The InChIKey is PVZQJYGBIKXVAN-IUCAKERBSA-N. The full InChI is InChI=1S/C9H14O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h6-9H,1-5H2/t8-,9-/m0/s1.
What are the key properties of (2R,3S)-3-cyclohexyloxirane-2-carbaldehyde?
(2R,3S)-3-cyclohexyloxirane-2-carbaldehyde has a molecular weight of 154.21 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-cyclohexyloxirane-2-carbaldehyde is sourced from PubChem (CID 15453142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).