3-phenyloxolane-3-carbaldehyde

C11H12O2 — CID 91647497

IUPAC3-phenyloxolane-3-carbaldehyde
SMILESO=CC1(c2ccccc2)CCOC1
InChIInChI=1S/C11H12O2/c12-8-11(6-7-13-9-11)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
InChIKeyMHIRTNVRQOESLH-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.54
Rot. Bonds2

About 3-phenyloxolane-3-carbaldehyde

3-phenyloxolane-3-carbaldehyde (PubChem CID 91647497) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-phenyloxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-phenyloxolane-3-carbaldehyde
PubChem CID91647497
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name3-phenyloxolane-3-carbaldehyde
SMILESO=CC1(c2ccccc2)CCOC1
InChIInChI=1S/C11H12O2/c12-8-11(6-7-13-9-11)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
InChIKeyMHIRTNVRQOESLH-UHFFFAOYSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.54
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-phenyloxolane-3-carbaldehyde?
The IUPAC name of 3-phenyloxolane-3-carbaldehyde (CID 91647497) is 3-phenyloxolane-3-carbaldehyde.
What is the SMILES notation for 3-phenyloxolane-3-carbaldehyde?
The canonical SMILES for 3-phenyloxolane-3-carbaldehyde is O=CC1(c2ccccc2)CCOC1.
What is the InChIKey of 3-phenyloxolane-3-carbaldehyde?
The InChIKey is MHIRTNVRQOESLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c12-8-11(6-7-13-9-11)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2.
What are the key properties of 3-phenyloxolane-3-carbaldehyde?
3-phenyloxolane-3-carbaldehyde has a molecular weight of 176.22 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyloxolane-3-carbaldehyde is sourced from PubChem (CID 91647497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).