3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde

C10H16O2 — CID 88986054

IUPAC3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde
SMILESC[C@H](C=O)C1CCCC(C=O)C1
InChIInChI=1S/C10H16O2/c1-8(6-11)10-4-2-3-9(5-10)7-12/h6-10H,2-5H2,1H3/t8-,9?,10?/m1/s1
InChIKeyYGKPQITUBHTOJX-XNWIYYODSA-N
MW168.24 g/mol
LogP1.83
Rot. Bonds3

About 3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde

3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde (PubChem CID 88986054) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde
PubChem CID88986054
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde
SMILESC[C@H](C=O)C1CCCC(C=O)C1
InChIInChI=1S/C10H16O2/c1-8(6-11)10-4-2-3-9(5-10)7-12/h6-10H,2-5H2,1H3/t8-,9?,10?/m1/s1
InChIKeyYGKPQITUBHTOJX-XNWIYYODSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde (CID 88986054) is 3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde is C[C@H](C=O)C1CCCC(C=O)C1.
What is the InChIKey of 3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde?
The InChIKey is YGKPQITUBHTOJX-XNWIYYODSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(6-11)10-4-2-3-9(5-10)7-12/h6-10H,2-5H2,1H3/t8-,9?,10?/m1/s1.
What are the key properties of 3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde?
3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde has a molecular weight of 168.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-oxopropan-2-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 88986054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).