(Z)-4-(oxan-4-yl)but-2-enal

C9H14O2 — CID 117266053

IUPAC(Z)-4-(oxan-4-yl)but-2-enal
SMILESO=C/C=C\CC1CCOCC1
InChIInChI=1S/C9H14O2/c10-6-2-1-3-9-4-7-11-8-5-9/h1-2,6,9H,3-5,7-8H2/b2-1-
InChIKeyAEPUXLTYPIPYLT-UPHRSURJSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds3

About (Z)-4-(oxan-4-yl)but-2-enal

(Z)-4-(oxan-4-yl)but-2-enal (PubChem CID 117266053) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (Z)-4-(oxan-4-yl)but-2-enal.

Molecular Properties

Compound Name(Z)-4-(oxan-4-yl)but-2-enal
PubChem CID117266053
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(Z)-4-(oxan-4-yl)but-2-enal
SMILESO=C/C=C\CC1CCOCC1
InChIInChI=1S/C9H14O2/c10-6-2-1-3-9-4-7-11-8-5-9/h1-2,6,9H,3-5,7-8H2/b2-1-
InChIKeyAEPUXLTYPIPYLT-UPHRSURJSA-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

4-(Oxan-4-yl)but-3-en-2-one
CID 10197790
(E)-3-(oxan-4-yl)prop-2-enal
CID 19755610
1-(Oxan-4-yl)pent-1-en-3-one
CID 56996528
1-(4-Tetrahydropyranyl)but-1-en-3-one
CID 57137183
3-(Oxan-4-yl)prop-2-enal
CID 57259553
CID 86213923
CID 86213923
(E)-5-methyl-7-propan-2-yloxyhept-2-enal
CID 88832858
(E)-3-(oxan-4-yl)prop-2-enoyl chloride
CID 118962399
3-(4-Methyloxan-4-yl)prop-2-enal
CID 131240690
5-(Oxan-4-yl)pent-3-en-2-one
CID 139637066
(2E,4E)-5-(oxan-3-yl)penta-2,4-dienal
CID 162376284
3-(Oxan-3-yl)prop-2-enal
CID 162376555

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(oxan-4-yl)but-2-enal?
The IUPAC name of (Z)-4-(oxan-4-yl)but-2-enal (CID 117266053) is (Z)-4-(oxan-4-yl)but-2-enal.
What is the SMILES notation for (Z)-4-(oxan-4-yl)but-2-enal?
The canonical SMILES for (Z)-4-(oxan-4-yl)but-2-enal is O=C/C=C\CC1CCOCC1.
What is the InChIKey of (Z)-4-(oxan-4-yl)but-2-enal?
The InChIKey is AEPUXLTYPIPYLT-UPHRSURJSA-N. The full InChI is InChI=1S/C9H14O2/c10-6-2-1-3-9-4-7-11-8-5-9/h1-2,6,9H,3-5,7-8H2/b2-1-.
What are the key properties of (Z)-4-(oxan-4-yl)but-2-enal?
(Z)-4-(oxan-4-yl)but-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 (Z)-4-(oxan-4-yl)but-2-enal is sourced from PubChem (CID 117266053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).