cycloheptene-1-carbaldehyde

C8H12O — CID 4250217

IUPACcycloheptene-1-carbaldehyde
SMILESO=CC1=CCCCCC1
InChIInChI=1S/C8H12O/c9-7-8-5-3-1-2-4-6-8/h5,7H,1-4,6H2
InChIKeyXFXBZUGAKSVCJA-UHFFFAOYSA-N
MW124.18 g/mol
LogP2.08
Rot. Bonds1

About cycloheptene-1-carbaldehyde

cycloheptene-1-carbaldehyde (PubChem CID 4250217) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is cycloheptene-1-carbaldehyde.

Molecular Properties

Compound Namecycloheptene-1-carbaldehyde
PubChem CID4250217
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Namecycloheptene-1-carbaldehyde
SMILESO=CC1=CCCCCC1
InChIInChI=1S/C8H12O/c9-7-8-5-3-1-2-4-6-8/h5,7H,1-4,6H2
InChIKeyXFXBZUGAKSVCJA-UHFFFAOYSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.08
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 cycloheptene-1-carbaldehyde?
The IUPAC name of cycloheptene-1-carbaldehyde (CID 4250217) is cycloheptene-1-carbaldehyde.
What is the SMILES notation for cycloheptene-1-carbaldehyde?
The canonical SMILES for cycloheptene-1-carbaldehyde is O=CC1=CCCCCC1.
What is the InChIKey of cycloheptene-1-carbaldehyde?
The InChIKey is XFXBZUGAKSVCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c9-7-8-5-3-1-2-4-6-8/h5,7H,1-4,6H2.
What are the key properties of cycloheptene-1-carbaldehyde?
cycloheptene-1-carbaldehyde has a molecular weight of 124.18 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptene-1-carbaldehyde is sourced from PubChem (CID 4250217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).