3-(2,2-dimethylcyclopropyl)prop-2-enal

C8H12O — CID 88727761

IUPAC3-(2,2-dimethylcyclopropyl)prop-2-enal
SMILESCC1(C)CC1C=CC=O
InChIInChI=1S/C8H12O/c1-8(2)6-7(8)4-3-5-9/h3-5,7H,6H2,1-2H3
InChIKeyXNAZJIVFKMVGHV-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.79
Rot. Bonds2

About 3-(2,2-dimethylcyclopropyl)prop-2-enal

3-(2,2-dimethylcyclopropyl)prop-2-enal (PubChem CID 88727761) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 3-(2,2-dimethylcyclopropyl)prop-2-enal.

Molecular Properties

Compound Name3-(2,2-dimethylcyclopropyl)prop-2-enal
PubChem CID88727761
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name3-(2,2-dimethylcyclopropyl)prop-2-enal
SMILESCC1(C)CC1C=CC=O
InChIInChI=1S/C8H12O/c1-8(2)6-7(8)4-3-5-9/h3-5,7H,6H2,1-2H3
InChIKeyXNAZJIVFKMVGHV-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylcyclopropyl)prop-2-enal?
The IUPAC name of 3-(2,2-dimethylcyclopropyl)prop-2-enal (CID 88727761) is 3-(2,2-dimethylcyclopropyl)prop-2-enal.
What is the SMILES notation for 3-(2,2-dimethylcyclopropyl)prop-2-enal?
The canonical SMILES for 3-(2,2-dimethylcyclopropyl)prop-2-enal is CC1(C)CC1C=CC=O.
What is the InChIKey of 3-(2,2-dimethylcyclopropyl)prop-2-enal?
The InChIKey is XNAZJIVFKMVGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-8(2)6-7(8)4-3-5-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-(2,2-dimethylcyclopropyl)prop-2-enal?
3-(2,2-dimethylcyclopropyl)prop-2-enal has a molecular weight of 124.18 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylcyclopropyl)prop-2-enal is sourced from PubChem (CID 88727761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).