2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde

C16H18O4 — CID 142462677

IUPAC2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde
SMILESO=Cc1ccccc1OCC#CC1(O)CCCOCC1
InChIInChI=1S/C16H18O4/c17-13-14-5-1-2-6-15(14)20-11-4-8-16(18)7-3-10-19-12-9-16/h1-2,5-6,13,18H,3,7,9-12H2
InChIKeyPUOSBDXBKXHAQH-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.81
Rot. Bonds3

About 2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde

2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde (PubChem CID 142462677) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde.

Molecular Properties

Compound Name2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde
PubChem CID142462677
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde
SMILESO=Cc1ccccc1OCC#CC1(O)CCCOCC1
InChIInChI=1S/C16H18O4/c17-13-14-5-1-2-6-15(14)20-11-4-8-16(18)7-3-10-19-12-9-16/h1-2,5-6,13,18H,3,7,9-12H2
InChIKeyPUOSBDXBKXHAQH-UHFFFAOYSA-N
XLogP1.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde?
The IUPAC name of 2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde (CID 142462677) is 2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde.
What is the SMILES notation for 2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde?
The canonical SMILES for 2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde is O=Cc1ccccc1OCC#CC1(O)CCCOCC1.
What is the InChIKey of 2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde?
The InChIKey is PUOSBDXBKXHAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c17-13-14-5-1-2-6-15(14)20-11-4-8-16(18)7-3-10-19-12-9-16/h1-2,5-6,13,18H,3,7,9-12H2.
What are the key properties of 2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde?
2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde has a molecular weight of 274.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxyoxepan-4-yl)prop-2-ynoxy]benzaldehyde is sourced from PubChem (CID 142462677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).