5-(3,3-dimethylcyclohexyl)furan-2-carbaldehyde

C13H18O2 — CID 164663744

IUPAC5-(3,3-dimethylcyclohexyl)furan-2-carbaldehyde
SMILESCC1(C)CCCC(c2ccc(C=O)o2)C1
InChIInChI=1S/C13H18O2/c1-13(2)7-3-4-10(8-13)12-6-5-11(9-14)15-12/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyLFFFVSPWKXHATQ-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.78
Rot. Bonds2

About 5-(3,3-dimethylcyclohexyl)furan-2-carbaldehyde

5-(3,3-dimethylcyclohexyl)furan-2-carbaldehyde (PubChem CID 164663744) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 5-(3,3-dimethylcyclohexyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(3,3-dimethylcyclohexyl)furan-2-carbaldehyde
PubChem CID164663744
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name5-(3,3-dimethylcyclohexyl)furan-2-carbaldehyde
SMILESCC1(C)CCCC(c2ccc(C=O)o2)C1
InChIInChI=1S/C13H18O2/c1-13(2)7-3-4-10(8-13)12-6-5-11(9-14)15-12/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyLFFFVSPWKXHATQ-UHFFFAOYSA-N
XLogP3.78
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.78
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 5-(3,3-dimethylcyclohexyl)furan-2-carbaldehyde?
The IUPAC name of 5-(3,3-dimethylcyclohexyl)furan-2-carbaldehyde (CID 164663744) is 5-(3,3-dimethylcyclohexyl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(3,3-dimethylcyclohexyl)furan-2-carbaldehyde?
The canonical SMILES for 5-(3,3-dimethylcyclohexyl)furan-2-carbaldehyde is CC1(C)CCCC(c2ccc(C=O)o2)C1.
What is the InChIKey of 5-(3,3-dimethylcyclohexyl)furan-2-carbaldehyde?
The InChIKey is LFFFVSPWKXHATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2)7-3-4-10(8-13)12-6-5-11(9-14)15-12/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 5-(3,3-dimethylcyclohexyl)furan-2-carbaldehyde?
5-(3,3-dimethylcyclohexyl)furan-2-carbaldehyde has a molecular weight of 206.28 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylcyclohexyl)furan-2-carbaldehyde is sourced from PubChem (CID 164663744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).