4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde

C10H14O2 — CID 129250076

IUPAC4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde
SMILESC[C@]1(C2CC=C(C=O)CC2)CO1
InChIInChI=1S/C10H14O2/c1-10(7-12-10)9-4-2-8(6-11)3-5-9/h2,6,9H,3-5,7H2,1H3/t9?,10-/m1/s1
InChIKeyGMONJVAEPKLGHI-QVDQXJPCSA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds2

About 4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde

4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde (PubChem CID 129250076) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde
PubChem CID129250076
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde
SMILESC[C@]1(C2CC=C(C=O)CC2)CO1
InChIInChI=1S/C10H14O2/c1-10(7-12-10)9-4-2-8(6-11)3-5-9/h2,6,9H,3-5,7H2,1H3/t9?,10-/m1/s1
InChIKeyGMONJVAEPKLGHI-QVDQXJPCSA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.70
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 4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde?
The IUPAC name of 4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde (CID 129250076) is 4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde.
What is the SMILES notation for 4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde?
The canonical SMILES for 4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde is C[C@]1(C2CC=C(C=O)CC2)CO1.
What is the InChIKey of 4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde?
The InChIKey is GMONJVAEPKLGHI-QVDQXJPCSA-N. The full InChI is InChI=1S/C10H14O2/c1-10(7-12-10)9-4-2-8(6-11)3-5-9/h2,6,9H,3-5,7H2,1H3/t9?,10-/m1/s1.
What are the key properties of 4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde?
4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde has a molecular weight of 166.22 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-methyloxiran-2-yl]cyclohexene-1-carbaldehyde is sourced from PubChem (CID 129250076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).