(2S)-2-cyclohexylbutanal

C10H18O — CID 88959248

IUPAC(2S)-2-cyclohexylbutanal
SMILESCC[C@H](C=O)C1CCCCC1
InChIInChI=1S/C10H18O/c1-2-9(8-11)10-6-4-3-5-7-10/h8-10H,2-7H2,1H3/t9-/m1/s1
InChIKeyXIHMKRWZCFAKIF-SECBINFHSA-N
MW154.25 g/mol
LogP2.79
Rot. Bonds3

About (2S)-2-cyclohexylbutanal

(2S)-2-cyclohexylbutanal (PubChem CID 88959248) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is (2S)-2-cyclohexylbutanal.

Molecular Properties

Compound Name(2S)-2-cyclohexylbutanal
PubChem CID88959248
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name(2S)-2-cyclohexylbutanal
SMILESCC[C@H](C=O)C1CCCCC1
InChIInChI=1S/C10H18O/c1-2-9(8-11)10-6-4-3-5-7-10/h8-10H,2-7H2,1H3/t9-/m1/s1
InChIKeyXIHMKRWZCFAKIF-SECBINFHSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexylbutanal?
The IUPAC name of (2S)-2-cyclohexylbutanal (CID 88959248) is (2S)-2-cyclohexylbutanal.
What is the SMILES notation for (2S)-2-cyclohexylbutanal?
The canonical SMILES for (2S)-2-cyclohexylbutanal is CC[C@H](C=O)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexylbutanal?
The InChIKey is XIHMKRWZCFAKIF-SECBINFHSA-N. The full InChI is InChI=1S/C10H18O/c1-2-9(8-11)10-6-4-3-5-7-10/h8-10H,2-7H2,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-cyclohexylbutanal?
(2S)-2-cyclohexylbutanal has a molecular weight of 154.25 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexylbutanal is sourced from PubChem (CID 88959248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).