3-[2-(1-methoxycyclopropyl)phenyl]butanal

C14H18O2 — CID 117107522

IUPAC3-[2-(1-methoxycyclopropyl)phenyl]butanal
SMILESCOC1(c2ccccc2C(C)CC=O)CC1
InChIInChI=1S/C14H18O2/c1-11(7-10-15)12-5-3-4-6-13(12)14(16-2)8-9-14/h3-6,10-11H,7-9H2,1-2H3
InChIKeyVPQRKSAKOSLUQF-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.01
Rot. Bonds5

About 3-[2-(1-methoxycyclopropyl)phenyl]butanal

3-[2-(1-methoxycyclopropyl)phenyl]butanal (PubChem CID 117107522) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[2-(1-methoxycyclopropyl)phenyl]butanal.

Molecular Properties

Compound Name3-[2-(1-methoxycyclopropyl)phenyl]butanal
PubChem CID117107522
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-[2-(1-methoxycyclopropyl)phenyl]butanal
SMILESCOC1(c2ccccc2C(C)CC=O)CC1
InChIInChI=1S/C14H18O2/c1-11(7-10-15)12-5-3-4-6-13(12)14(16-2)8-9-14/h3-6,10-11H,7-9H2,1-2H3
InChIKeyVPQRKSAKOSLUQF-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.01
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-[2-(1-methoxycyclopropyl)phenyl]butanal?
The IUPAC name of 3-[2-(1-methoxycyclopropyl)phenyl]butanal (CID 117107522) is 3-[2-(1-methoxycyclopropyl)phenyl]butanal.
What is the SMILES notation for 3-[2-(1-methoxycyclopropyl)phenyl]butanal?
The canonical SMILES for 3-[2-(1-methoxycyclopropyl)phenyl]butanal is COC1(c2ccccc2C(C)CC=O)CC1.
What is the InChIKey of 3-[2-(1-methoxycyclopropyl)phenyl]butanal?
The InChIKey is VPQRKSAKOSLUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-11(7-10-15)12-5-3-4-6-13(12)14(16-2)8-9-14/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 3-[2-(1-methoxycyclopropyl)phenyl]butanal?
3-[2-(1-methoxycyclopropyl)phenyl]butanal has a molecular weight of 218.30 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methoxycyclopropyl)phenyl]butanal is sourced from PubChem (CID 117107522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).