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

C9H14O3 — CID 12927816

IUPAC(Z)-4-(oxan-2-yloxy)but-2-enal
SMILESO=C/C=C\COC1CCCCO1
InChIInChI=1S/C9H14O3/c10-6-2-4-8-12-9-5-1-3-7-11-9/h2,4,6,9H,1,3,5,7-8H2/b4-2-
InChIKeyBJLRFKUAUCOPQO-RQOWECAXSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds4

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

(Z)-4-(oxan-2-yloxy)but-2-enal (PubChem CID 12927816) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (Z)-4-(oxan-2-yloxy)but-2-enal.

Molecular Properties

Compound Name(Z)-4-(oxan-2-yloxy)but-2-enal
PubChem CID12927816
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(Z)-4-(oxan-2-yloxy)but-2-enal
SMILESO=C/C=C\COC1CCCCO1
InChIInChI=1S/C9H14O3/c10-6-2-4-8-12-9-5-1-3-7-11-9/h2,4,6,9H,1,3,5,7-8H2/b4-2-
InChIKeyBJLRFKUAUCOPQO-RQOWECAXSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2E)-4-((Tetrahydro-2H-pyran-2-yl)oxy)-2-butenal
CID 6441703
4-(Oxan-2-yloxy)but-2-enal
CID 171580
2-Butenoic acid, 4-(tetrahydro-2H-pyran-2-yloxy)-, methyl ester
CID 5367955
Methyl (2Z)-4-(tetrahydro-2H-pyran-2-yloxy)-2-butenoate
CID 5369208
2-Butenoic acid, 4-[(tetrahydro-2H-pyran-2-yl)oxy]-, methyl ester, (Z)-
CID 559171
(E)-4-(oxan-2-yloxy)but-2-enoic acid
CID 58676623
(E)-2-methyl-4-(oxan-2-yloxy)but-2-enal
CID 58732508
Ethyl 4-[2-tetrahydro pyranyl]oxycrotonate
CID 69609663
Ethyl 4-(oxan-2-yloxy)but-2-enoate
CID 69609664
2-Methyl-4-(oxan-2-yloxy)but-2-enal
CID 72405046
Tetrahydropyranyl maleate
CID 86745284
1-O-methyl 4-O-(oxan-2-yl) (E)-but-2-enedioate
CID 121290480

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(oxan-2-yloxy)but-2-enal?
The IUPAC name of (Z)-4-(oxan-2-yloxy)but-2-enal (CID 12927816) is (Z)-4-(oxan-2-yloxy)but-2-enal.
What is the SMILES notation for (Z)-4-(oxan-2-yloxy)but-2-enal?
The canonical SMILES for (Z)-4-(oxan-2-yloxy)but-2-enal is O=C/C=C\COC1CCCCO1.
What is the InChIKey of (Z)-4-(oxan-2-yloxy)but-2-enal?
The InChIKey is BJLRFKUAUCOPQO-RQOWECAXSA-N. The full InChI is InChI=1S/C9H14O3/c10-6-2-4-8-12-9-5-1-3-7-11-9/h2,4,6,9H,1,3,5,7-8H2/b4-2-.
What are the key properties of (Z)-4-(oxan-2-yloxy)but-2-enal?
(Z)-4-(oxan-2-yloxy)but-2-enal has a molecular weight of 170.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(oxan-2-yloxy)but-2-enal is sourced from PubChem (CID 12927816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).