3-[4-(oxolan-2-yl)phenyl]propanal

C13H16O2 — CID 117292661

IUPAC3-[4-(oxolan-2-yl)phenyl]propanal
SMILESO=CCCc1ccc(C2CCCO2)cc1
InChIInChI=1S/C13H16O2/c14-9-1-3-11-5-7-12(8-6-11)13-4-2-10-15-13/h5-9,13H,1-4,10H2
InChIKeyBBWUQJUYRBWYBS-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.67
Rot. Bonds4

About 3-[4-(oxolan-2-yl)phenyl]propanal

3-[4-(oxolan-2-yl)phenyl]propanal (PubChem CID 117292661) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[4-(oxolan-2-yl)phenyl]propanal.

Molecular Properties

Compound Name3-[4-(oxolan-2-yl)phenyl]propanal
PubChem CID117292661
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3-[4-(oxolan-2-yl)phenyl]propanal
SMILESO=CCCc1ccc(C2CCCO2)cc1
InChIInChI=1S/C13H16O2/c14-9-1-3-11-5-7-12(8-6-11)13-4-2-10-15-13/h5-9,13H,1-4,10H2
InChIKeyBBWUQJUYRBWYBS-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-[2-[4-(oxolan-2-yl)phenyl]ethyl]hydroxylamine
CID 117296388
(2R)-2-(4-chlorophenyl)oxolane
CID 54328866
2-(4-chlorophenyl)oxolane;formaldehyde
CID 169170436
2-[4-(trifluoromethyl)phenyl]oxolane
CID 72665644
2-(4-ethenylphenyl)oxane
CID 67163438
3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal
CID 117363267
N,N-dimethylmethanamine;2-phenyloxolane
CID 71271242
2-[4-(oxiran-2-ylmethyl)phenyl]oxetane
CID 129309630
3-[4-(2,6-dioxopiperidin-3-yl)phenyl]propanal
CID 171098619
[3-(oxolan-2-yl)phenyl]methanol
CID 23506104
2-(4-ethynylphenyl)oxane
CID 139689024
1-chloro-N-hydroxyformonitrilium;2-(4-chlorophenyl)oxolane
CID 169170437

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxolan-2-yl)phenyl]propanal?
The IUPAC name of 3-[4-(oxolan-2-yl)phenyl]propanal (CID 117292661) is 3-[4-(oxolan-2-yl)phenyl]propanal.
What is the SMILES notation for 3-[4-(oxolan-2-yl)phenyl]propanal?
The canonical SMILES for 3-[4-(oxolan-2-yl)phenyl]propanal is O=CCCc1ccc(C2CCCO2)cc1.
What is the InChIKey of 3-[4-(oxolan-2-yl)phenyl]propanal?
The InChIKey is BBWUQJUYRBWYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c14-9-1-3-11-5-7-12(8-6-11)13-4-2-10-15-13/h5-9,13H,1-4,10H2.
What are the key properties of 3-[4-(oxolan-2-yl)phenyl]propanal?
3-[4-(oxolan-2-yl)phenyl]propanal has a molecular weight of 204.27 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxolan-2-yl)phenyl]propanal is sourced from PubChem (CID 117292661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).