4-but-3-ynoxybutanal

C8H12O2 — CID 155251130

IUPAC4-but-3-ynoxybutanal
SMILESC#CCCOCCCC=O
InChIInChI=1S/C8H12O2/c1-2-3-7-10-8-5-4-6-9/h1,6H,3-5,7-8H2
InChIKeyNSYCRGHDVXFYCE-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.01
Rot. Bonds6

About 4-but-3-ynoxybutanal

4-but-3-ynoxybutanal (PubChem CID 155251130) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 4-but-3-ynoxybutanal.

Molecular Properties

Compound Name4-but-3-ynoxybutanal
PubChem CID155251130
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name4-but-3-ynoxybutanal
SMILESC#CCCOCCCC=O
InChIInChI=1S/C8H12O2/c1-2-3-7-10-8-5-4-6-9/h1,6H,3-5,7-8H2
InChIKeyNSYCRGHDVXFYCE-UHFFFAOYSA-N
XLogP1.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.01
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(but-3-ynoxy)butane
CID 123521140
ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal)
CID 158890200
16-(16-oxohexadecoxy)hexadecanal
CID 87509641
10-(10-oxodecoxy)decanal
CID 151900645
hex-5-ynal;methane;bis(3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanal)
CID 142467694
5-pent-4-ynoxypent-1-yne
CID 57020380
4-(3-chloropropoxy)but-1-yne
CID 55303034
4-but-3-ynoxybutanenitrile
CID 134336232
4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal
CID 88956265
12-oxododecyl pent-4-ynoate
CID 101113413
2-but-3-ynoxyethanamine
CID 62343032
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 129055846

Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynoxybutanal?
The IUPAC name of 4-but-3-ynoxybutanal (CID 155251130) is 4-but-3-ynoxybutanal.
What is the SMILES notation for 4-but-3-ynoxybutanal?
The canonical SMILES for 4-but-3-ynoxybutanal is C#CCCOCCCC=O.
What is the InChIKey of 4-but-3-ynoxybutanal?
The InChIKey is NSYCRGHDVXFYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-2-3-7-10-8-5-4-6-9/h1,6H,3-5,7-8H2.
What are the key properties of 4-but-3-ynoxybutanal?
4-but-3-ynoxybutanal has a molecular weight of 140.18 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynoxybutanal is sourced from PubChem (CID 155251130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).