3-pent-4-enoxybutanal

C9H16O2 — CID 144619707

IUPAC3-pent-4-enoxybutanal
SMILESC=CCCCOC(C)CC=O
InChIInChI=1S/C9H16O2/c1-3-4-5-8-11-9(2)6-7-10/h3,7,9H,1,4-6,8H2,2H3
InChIKeyBSZBLQZHOUKAAY-UHFFFAOYSA-N
MW156.23 g/mol
LogP1.95
Rot. Bonds7

About 3-pent-4-enoxybutanal

3-pent-4-enoxybutanal (PubChem CID 144619707) has the molecular formula C9H16O2 and a molecular weight of 156.23 g/mol. Its IUPAC name is 3-pent-4-enoxybutanal.

Molecular Properties

Compound Name3-pent-4-enoxybutanal
PubChem CID144619707
Molecular FormulaC9H16O2
Molecular Weight156.23 g/mol
Exact Mass156.12
IUPAC Name3-pent-4-enoxybutanal
SMILESC=CCCCOC(C)CC=O
InChIInChI=1S/C9H16O2/c1-3-4-5-8-11-9(2)6-7-10/h3,7,9H,1,4-6,8H2,2H3
InChIKeyBSZBLQZHOUKAAY-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pent-4-enoxybutanal?
The IUPAC name of 3-pent-4-enoxybutanal (CID 144619707) is 3-pent-4-enoxybutanal.
What is the SMILES notation for 3-pent-4-enoxybutanal?
The canonical SMILES for 3-pent-4-enoxybutanal is C=CCCCOC(C)CC=O.
What is the InChIKey of 3-pent-4-enoxybutanal?
The InChIKey is BSZBLQZHOUKAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-5-8-11-9(2)6-7-10/h3,7,9H,1,4-6,8H2,2H3.
What are the key properties of 3-pent-4-enoxybutanal?
3-pent-4-enoxybutanal has a molecular weight of 156.23 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-4-enoxybutanal is sourced from PubChem (CID 144619707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).