cis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde

C9H12O — CID 45079260

IUPACcis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde
SMILESC#C[C@H]1CCC[C@@H](C=O)C1
InChIInChI=1S/C9H12O/c1-2-8-4-3-5-9(6-8)7-10/h1,7-9H,3-6H2/t8-,9+/m0/s1
InChIKeyBELUCSIOMQCUII-DTWKUNHWSA-N
MW136.19 g/mol
LogP1.62
Rot. Bonds1

About cis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde

cis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde (PubChem CID 45079260) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is cis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde
PubChem CID45079260
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Namecis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde
SMILESC#C[C@H]1CCC[C@@H](C=O)C1
InChIInChI=1S/C9H12O/c1-2-8-4-3-5-9(6-8)7-10/h1,7-9H,3-6H2/t8-,9+/m0/s1
InChIKeyBELUCSIOMQCUII-DTWKUNHWSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde?
The IUPAC name of cis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde (CID 45079260) is cis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde.
What is the SMILES notation for cis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde?
The canonical SMILES for cis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde is C#C[C@H]1CCC[C@@H](C=O)C1.
What is the InChIKey of cis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde?
The InChIKey is BELUCSIOMQCUII-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H12O/c1-2-8-4-3-5-9(6-8)7-10/h1,7-9H,3-6H2/t8-,9+/m0/s1.
What are the key properties of cis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde?
cis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde has a molecular weight of 136.19 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-ethynylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 45079260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).