3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]butanal

C15H20O2 — CID 117107552

IUPAC3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]butanal
SMILESCOCC1(c2cccc(C(C)CC=O)c2)CC1
InChIInChI=1S/C15H20O2/c1-12(6-9-16)13-4-3-5-14(10-13)15(7-8-15)11-17-2/h3-5,9-10,12H,6-8,11H2,1-2H3
InChIKeyVQRBEGISICWUPZ-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.06
Rot. Bonds6

About 3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]butanal

3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]butanal (PubChem CID 117107552) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]butanal.

Molecular Properties

Compound Name3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]butanal
PubChem CID117107552
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]butanal
SMILESCOCC1(c2cccc(C(C)CC=O)c2)CC1
InChIInChI=1S/C15H20O2/c1-12(6-9-16)13-4-3-5-14(10-13)15(7-8-15)11-17-2/h3-5,9-10,12H,6-8,11H2,1-2H3
InChIKeyVQRBEGISICWUPZ-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.06
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 3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]butanal?
The IUPAC name of 3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]butanal (CID 117107552) is 3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]butanal.
What is the SMILES notation for 3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]butanal?
The canonical SMILES for 3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]butanal is COCC1(c2cccc(C(C)CC=O)c2)CC1.
What is the InChIKey of 3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]butanal?
The InChIKey is VQRBEGISICWUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-12(6-9-16)13-4-3-5-14(10-13)15(7-8-15)11-17-2/h3-5,9-10,12H,6-8,11H2,1-2H3.
What are the key properties of 3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]butanal?
3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]butanal has a molecular weight of 232.32 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(methoxymethyl)cyclopropyl]phenyl]butanal is sourced from PubChem (CID 117107552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).