2-methyl-3-(oxan-3-yl)prop-2-enal

C9H14O2 — CID 115277983

IUPAC2-methyl-3-(oxan-3-yl)prop-2-enal
SMILESCC(C=O)=CC1CCCOC1
InChIInChI=1S/C9H14O2/c1-8(6-10)5-9-3-2-4-11-7-9/h5-6,9H,2-4,7H2,1H3
InChIKeyUTWBDFKNWJFNKU-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds2

About 2-methyl-3-(oxan-3-yl)prop-2-enal

2-methyl-3-(oxan-3-yl)prop-2-enal (PubChem CID 115277983) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-methyl-3-(oxan-3-yl)prop-2-enal.

Molecular Properties

Compound Name2-methyl-3-(oxan-3-yl)prop-2-enal
PubChem CID115277983
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-methyl-3-(oxan-3-yl)prop-2-enal
SMILESCC(C=O)=CC1CCCOC1
InChIInChI=1S/C9H14O2/c1-8(6-10)5-9-3-2-4-11-7-9/h5-6,9H,2-4,7H2,1H3
InChIKeyUTWBDFKNWJFNKU-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

4-(Oxan-3-yl)but-3-en-2-one
CID 21718600
(E)-3-(oxan-4-yl)prop-2-enal
CID 19755610
CID 57241584
CID 57241584
3-(Oxan-4-yl)prop-2-enal
CID 57259553
(2E,4E)-5-(oxan-3-yl)penta-2,4-dienal
CID 162376284
3-(Oxan-3-yl)prop-2-enal
CID 162376555
(2E)-5-(oxan-3-yl)penta-2,4-dienal
CID 175447865
3-(Oxan-4-yl)but-2-enal
CID 176325392
(E)-8-ethoxy-2,6-dimethyloct-2-enal
CID 12033671
8-Ethoxy-2,6-dimethyloct-2-enal
CID 71340121
(E)-2-methyl-3-(oxan-3-yl)prop-2-enal
CID 79331209
2-(Oxan-4-ylmethylidene)butanal
CID 79331218

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(oxan-3-yl)prop-2-enal?
The IUPAC name of 2-methyl-3-(oxan-3-yl)prop-2-enal (CID 115277983) is 2-methyl-3-(oxan-3-yl)prop-2-enal.
What is the SMILES notation for 2-methyl-3-(oxan-3-yl)prop-2-enal?
The canonical SMILES for 2-methyl-3-(oxan-3-yl)prop-2-enal is CC(C=O)=CC1CCCOC1.
What is the InChIKey of 2-methyl-3-(oxan-3-yl)prop-2-enal?
The InChIKey is UTWBDFKNWJFNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-8(6-10)5-9-3-2-4-11-7-9/h5-6,9H,2-4,7H2,1H3.
What are the key properties of 2-methyl-3-(oxan-3-yl)prop-2-enal?
2-methyl-3-(oxan-3-yl)prop-2-enal has a molecular weight of 154.21 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(oxan-3-yl)prop-2-enal is sourced from PubChem (CID 115277983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).