3-hexoxybut-3-en-2-one

C10H18O2 — CID 71774767

IUPAC3-hexoxybut-3-en-2-one
SMILESC=C(OCCCCCC)C(C)=O
InChIInChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(3)9(2)11/h3-8H2,1-2H3
InChIKeyZOWIDDGGKWSAJU-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds7

About 3-hexoxybut-3-en-2-one

3-hexoxybut-3-en-2-one (PubChem CID 71774767) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-hexoxybut-3-en-2-one.

Molecular Properties

Compound Name3-hexoxybut-3-en-2-one
PubChem CID71774767
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-hexoxybut-3-en-2-one
SMILESC=C(OCCCCCC)C(C)=O
InChIInChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(3)9(2)11/h3-8H2,1-2H3
InChIKeyZOWIDDGGKWSAJU-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-(2-Oxobut-3-enoxy)hexoxy]but-3-en-2-one
CID 58975884
(E)-3-butoxy-4-methoxybut-3-en-2-one
CID 88059287
3-(26-Methoxyhexacosoxy)but-3-en-2-one
CID 89574268
1-Hexoxybut-3-en-2-one
CID 122677110
1-Hexoxy-3-methylbut-3-en-2-one
CID 122677113
2-Ethoxyhept-1-en-3-one
CID 160356950
2-Octoxybut-1-ene-1,3-dione
CID 172704868
2-Ethoxyhex-1-en-3-one
CID 13040570
3-Tridecoxybut-3-en-2-one
CID 60160792
3-Decoxybut-3-en-2-one
CID 71775233
3-Octadecoxybut-3-en-2-one
CID 71775523
3-Docosoxybut-3-en-2-one
CID 101136475

Frequently Asked Questions

What is the IUPAC name of 3-hexoxybut-3-en-2-one?
The IUPAC name of 3-hexoxybut-3-en-2-one (CID 71774767) is 3-hexoxybut-3-en-2-one.
What is the SMILES notation for 3-hexoxybut-3-en-2-one?
The canonical SMILES for 3-hexoxybut-3-en-2-one is C=C(OCCCCCC)C(C)=O.
What is the InChIKey of 3-hexoxybut-3-en-2-one?
The InChIKey is ZOWIDDGGKWSAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(3)9(2)11/h3-8H2,1-2H3.
What are the key properties of 3-hexoxybut-3-en-2-one?
3-hexoxybut-3-en-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxybut-3-en-2-one is sourced from PubChem (CID 71774767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).