1-tert-butylcyclopropane-1-carbaldehyde

C8H14O — CID 12542135

IUPAC1-tert-butylcyclopropane-1-carbaldehyde
SMILESCC(C)(C)C1(C=O)CC1
InChIInChI=1S/C8H14O/c1-7(2,3)8(6-9)4-5-8/h6H,4-5H2,1-3H3
InChIKeyMTSOEZAPAKGREP-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.01
Rot. Bonds1

About 1-tert-butylcyclopropane-1-carbaldehyde

1-tert-butylcyclopropane-1-carbaldehyde (PubChem CID 12542135) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 1-tert-butylcyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-tert-butylcyclopropane-1-carbaldehyde
PubChem CID12542135
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name1-tert-butylcyclopropane-1-carbaldehyde
SMILESCC(C)(C)C1(C=O)CC1
InChIInChI=1S/C8H14O/c1-7(2,3)8(6-9)4-5-8/h6H,4-5H2,1-3H3
InChIKeyMTSOEZAPAKGREP-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.01
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 1-tert-butylcyclopropane-1-carbaldehyde?
The IUPAC name of 1-tert-butylcyclopropane-1-carbaldehyde (CID 12542135) is 1-tert-butylcyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-tert-butylcyclopropane-1-carbaldehyde?
The canonical SMILES for 1-tert-butylcyclopropane-1-carbaldehyde is CC(C)(C)C1(C=O)CC1.
What is the InChIKey of 1-tert-butylcyclopropane-1-carbaldehyde?
The InChIKey is MTSOEZAPAKGREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-7(2,3)8(6-9)4-5-8/h6H,4-5H2,1-3H3.
What are the key properties of 1-tert-butylcyclopropane-1-carbaldehyde?
1-tert-butylcyclopropane-1-carbaldehyde has a molecular weight of 126.20 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylcyclopropane-1-carbaldehyde is sourced from PubChem (CID 12542135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).