3-cyclopropylbut-3-enal

C7H10O — CID 117269166

IUPAC3-cyclopropylbut-3-enal
SMILESC=C(CC=O)C1CC1
InChIInChI=1S/C7H10O/c1-6(4-5-8)7-2-3-7/h5,7H,1-4H2
InChIKeyDSTXDKFZAXIIJI-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.54
Rot. Bonds3

About 3-cyclopropylbut-3-enal

3-cyclopropylbut-3-enal (PubChem CID 117269166) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is 3-cyclopropylbut-3-enal.

Molecular Properties

Compound Name3-cyclopropylbut-3-enal
PubChem CID117269166
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name3-cyclopropylbut-3-enal
SMILESC=C(CC=O)C1CC1
InChIInChI=1S/C7H10O/c1-6(4-5-8)7-2-3-7/h5,7H,1-4H2
InChIKeyDSTXDKFZAXIIJI-UHFFFAOYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.54
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-cyclopropylbut-3-enal?
The IUPAC name of 3-cyclopropylbut-3-enal (CID 117269166) is 3-cyclopropylbut-3-enal.
What is the SMILES notation for 3-cyclopropylbut-3-enal?
The canonical SMILES for 3-cyclopropylbut-3-enal is C=C(CC=O)C1CC1.
What is the InChIKey of 3-cyclopropylbut-3-enal?
The InChIKey is DSTXDKFZAXIIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-6(4-5-8)7-2-3-7/h5,7H,1-4H2.
What are the key properties of 3-cyclopropylbut-3-enal?
3-cyclopropylbut-3-enal has a molecular weight of 110.16 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropylbut-3-enal is sourced from PubChem (CID 117269166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).