3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde

C15H26O — CID 22914112

IUPAC3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde
SMILESC=C(C)CC1(C=O)CCCC(C(C)(C)C)C1
InChIInChI=1S/C15H26O/c1-12(2)9-15(11-16)8-6-7-13(10-15)14(3,4)5/h11,13H,1,6-10H2,2-5H3
InChIKeyANXFOTMEQLJLBA-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.37
Rot. Bonds3

About 3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde

3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde (PubChem CID 22914112) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde
PubChem CID22914112
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde
SMILESC=C(C)CC1(C=O)CCCC(C(C)(C)C)C1
InChIInChI=1S/C15H26O/c1-12(2)9-15(11-16)8-6-7-13(10-15)14(3,4)5/h11,13H,1,6-10H2,2-5H3
InChIKeyANXFOTMEQLJLBA-UHFFFAOYSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde (CID 22914112) is 3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde is C=C(C)CC1(C=O)CCCC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde?
The InChIKey is ANXFOTMEQLJLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-12(2)9-15(11-16)8-6-7-13(10-15)14(3,4)5/h11,13H,1,6-10H2,2-5H3.
What are the key properties of 3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde?
3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde has a molecular weight of 222.37 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 22914112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).