2-phenylmethoxyhexanal

C13H18O2 — CID 11041921

IUPAC2-phenylmethoxyhexanal
SMILESCCCCC(C=O)OCc1ccccc1
InChIInChI=1S/C13H18O2/c1-2-3-9-13(10-14)15-11-12-7-5-4-6-8-12/h4-8,10,13H,2-3,9,11H2,1H3
InChIKeyXJNJIYJKWNSIHC-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.96
Rot. Bonds7

About 2-phenylmethoxyhexanal

2-phenylmethoxyhexanal (PubChem CID 11041921) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-phenylmethoxyhexanal.

Molecular Properties

Compound Name2-phenylmethoxyhexanal
PubChem CID11041921
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Name2-phenylmethoxyhexanal
SMILESCCCCC(C=O)OCc1ccccc1
InChIInChI=1S/C13H18O2/c1-2-3-9-13(10-14)15-11-12-7-5-4-6-8-12/h4-8,10,13H,2-3,9,11H2,1H3
InChIKeyXJNJIYJKWNSIHC-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.96
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 2-phenylmethoxyhexanal?
The IUPAC name of 2-phenylmethoxyhexanal (CID 11041921) is 2-phenylmethoxyhexanal.
What is the SMILES notation for 2-phenylmethoxyhexanal?
The canonical SMILES for 2-phenylmethoxyhexanal is CCCCC(C=O)OCc1ccccc1.
What is the InChIKey of 2-phenylmethoxyhexanal?
The InChIKey is XJNJIYJKWNSIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-3-9-13(10-14)15-11-12-7-5-4-6-8-12/h4-8,10,13H,2-3,9,11H2,1H3.
What are the key properties of 2-phenylmethoxyhexanal?
2-phenylmethoxyhexanal has a molecular weight of 206.29 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyhexanal is sourced from PubChem (CID 11041921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).