4-(6-oxooxan-2-yl)pent-4-enal

C10H14O3 — CID 101404683

IUPAC4-(6-oxooxan-2-yl)pent-4-enal
SMILESC=C(CCC=O)C1CCCC(=O)O1
InChIInChI=1S/C10H14O3/c1-8(4-3-7-11)9-5-2-6-10(12)13-9/h7,9H,1-6H2
InChIKeyQWJRBKYUMYIRBW-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.62
Rot. Bonds4

About 4-(6-oxooxan-2-yl)pent-4-enal

4-(6-oxooxan-2-yl)pent-4-enal (PubChem CID 101404683) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-(6-oxooxan-2-yl)pent-4-enal.

Molecular Properties

Compound Name4-(6-oxooxan-2-yl)pent-4-enal
PubChem CID101404683
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4-(6-oxooxan-2-yl)pent-4-enal
SMILESC=C(CCC=O)C1CCCC(=O)O1
InChIInChI=1S/C10H14O3/c1-8(4-3-7-11)9-5-2-6-10(12)13-9/h7,9H,1-6H2
InChIKeyQWJRBKYUMYIRBW-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4,6,7,8,8a-Hexahydro-2H-1-benzopyran-2-one
CID 71423856
2-(3-Methylideneoxan-2-yl)acetaldehyde
CID 130026303
6-Heptyl-3-methylideneoxan-2-one
CID 12841796
(3E)-3-(hydroxymethylidene)-6-propyloxan-2-one
CID 131983560
3-(Hydroxymethylidene)-6-propyloxan-2-one
CID 141495013
3-Methylidene-6-prop-1-en-2-yloxan-2-one
CID 172207410
6-But-1-en-2-yloxan-2-one
CID 175565114
6-Hexyl-3-methylideneoxan-2-one
CID 9990273
(2-Methyl-7-oxooct-1-en-3-yl) acetate
CID 10845641
(E)-6-methyl-4-(6-oxooxan-2-yl)hept-4-enal
CID 11447429
6-Ethenyl-5-methylideneoxan-2-one
CID 11457728
(3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one
CID 11789609

Frequently Asked Questions

What is the IUPAC name of 4-(6-oxooxan-2-yl)pent-4-enal?
The IUPAC name of 4-(6-oxooxan-2-yl)pent-4-enal (CID 101404683) is 4-(6-oxooxan-2-yl)pent-4-enal.
What is the SMILES notation for 4-(6-oxooxan-2-yl)pent-4-enal?
The canonical SMILES for 4-(6-oxooxan-2-yl)pent-4-enal is C=C(CCC=O)C1CCCC(=O)O1.
What is the InChIKey of 4-(6-oxooxan-2-yl)pent-4-enal?
The InChIKey is QWJRBKYUMYIRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(4-3-7-11)9-5-2-6-10(12)13-9/h7,9H,1-6H2.
What are the key properties of 4-(6-oxooxan-2-yl)pent-4-enal?
4-(6-oxooxan-2-yl)pent-4-enal has a molecular weight of 182.22 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxooxan-2-yl)pent-4-enal is sourced from PubChem (CID 101404683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).