6,6-diethoxyhex-4-yn-3-one

C10H16O3 — CID 86671264

IUPAC6,6-diethoxyhex-4-yn-3-one
SMILESCCOC(C#CC(=O)CC)OCC
InChIInChI=1S/C10H16O3/c1-4-9(11)7-8-10(12-5-2)13-6-3/h10H,4-6H2,1-3H3
InChIKeyVMBBWDSWLMNZHY-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.37
Rot. Bonds5

About 6,6-diethoxyhex-4-yn-3-one

6,6-diethoxyhex-4-yn-3-one (PubChem CID 86671264) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 6,6-diethoxyhex-4-yn-3-one.

Molecular Properties

Compound Name6,6-diethoxyhex-4-yn-3-one
PubChem CID86671264
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name6,6-diethoxyhex-4-yn-3-one
SMILESCCOC(C#CC(=O)CC)OCC
InChIInChI=1S/C10H16O3/c1-4-9(11)7-8-10(12-5-2)13-6-3/h10H,4-6H2,1-3H3
InChIKeyVMBBWDSWLMNZHY-UHFFFAOYSA-N
XLogP1.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-chloro-1,1-diethoxynon-2-yn-4-one
CID 134836287
6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one
CID 161333237
6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol
CID 54498215
methyl 9,9-diethoxy-6-hydroxynon-7-ynoate
CID 135388271
4,4-diethoxy-N,N-dimethylbut-2-yn-1-amine
CID 13066054
(E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol
CID 101388649
1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne
CID 121009166
(E)-1-chloro-5,5-diethoxypent-1-en-3-yne
CID 14067290
1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone
CID 86080174
6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol
CID 71341214
2-ethoxybutanoyl 2-ethoxybutanoate
CID 87083983
2,2-diethoxyacetate
CID 22600241

Frequently Asked Questions

What is the IUPAC name of 6,6-diethoxyhex-4-yn-3-one?
The IUPAC name of 6,6-diethoxyhex-4-yn-3-one (CID 86671264) is 6,6-diethoxyhex-4-yn-3-one.
What is the SMILES notation for 6,6-diethoxyhex-4-yn-3-one?
The canonical SMILES for 6,6-diethoxyhex-4-yn-3-one is CCOC(C#CC(=O)CC)OCC.
What is the InChIKey of 6,6-diethoxyhex-4-yn-3-one?
The InChIKey is VMBBWDSWLMNZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-9(11)7-8-10(12-5-2)13-6-3/h10H,4-6H2,1-3H3.
What are the key properties of 6,6-diethoxyhex-4-yn-3-one?
6,6-diethoxyhex-4-yn-3-one has a molecular weight of 184.23 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethoxyhex-4-yn-3-one is sourced from PubChem (CID 86671264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).