2-(oxan-4-ylmethyl)prop-2-enal

C9H14O2 — CID 117266761

IUPAC2-(oxan-4-ylmethyl)prop-2-enal
SMILESC=C(C=O)CC1CCOCC1
InChIInChI=1S/C9H14O2/c1-8(7-10)6-9-2-4-11-5-3-9/h7,9H,1-6H2
InChIKeyVTKJKASVWYJEFW-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds3

About 2-(oxan-4-ylmethyl)prop-2-enal

2-(oxan-4-ylmethyl)prop-2-enal (PubChem CID 117266761) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-(oxan-4-ylmethyl)prop-2-enal.

Molecular Properties

Compound Name2-(oxan-4-ylmethyl)prop-2-enal
PubChem CID117266761
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-(oxan-4-ylmethyl)prop-2-enal
SMILESC=C(C=O)CC1CCOCC1
InChIInChI=1S/C9H14O2/c1-8(7-10)6-9-2-4-11-5-3-9/h7,9H,1-6H2
InChIKeyVTKJKASVWYJEFW-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-prop-1-en-2-yloxane-4-carbaldehyde
CID 102109582
(5-Formyl-3-methylhex-5-enyl) acetate
CID 101948717
2-(Oxan-3-yl)prop-2-enal
CID 117266768
2-(Oxan-4-yl)prop-2-enal
CID 117266747
2-(Oxolan-3-ylmethyl)prop-2-enal
CID 117266754
2-(Oxan-3-ylmethyl)prop-2-enal
CID 117266802
3-(Oxan-4-yl)but-3-enal
CID 117268290
3-(Oxan-4-ylmethyl)but-3-enal
CID 117268401
3-(Oxan-3-yl)but-3-enal
CID 117268457
3-(Oxan-3-ylmethyl)but-3-enal
CID 117268736

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethyl)prop-2-enal?
The IUPAC name of 2-(oxan-4-ylmethyl)prop-2-enal (CID 117266761) is 2-(oxan-4-ylmethyl)prop-2-enal.
What is the SMILES notation for 2-(oxan-4-ylmethyl)prop-2-enal?
The canonical SMILES for 2-(oxan-4-ylmethyl)prop-2-enal is C=C(C=O)CC1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylmethyl)prop-2-enal?
The InChIKey is VTKJKASVWYJEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-8(7-10)6-9-2-4-11-5-3-9/h7,9H,1-6H2.
What are the key properties of 2-(oxan-4-ylmethyl)prop-2-enal?
2-(oxan-4-ylmethyl)prop-2-enal has a molecular weight of 154.21 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethyl)prop-2-enal is sourced from PubChem (CID 117266761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).