butane-2,3-dione;5-oxohex-2-ynyl acetate

C12H16O5 — CID 5314359

IUPACbutane-2,3-dione;5-oxohex-2-ynyl acetate
SMILESCC(=O)C(C)=O.CC(=O)CC#CCOC(C)=O
InChIInChI=1S/C8H10O3.C4H6O2/c1-7(9)5-3-4-6-11-8(2)10;1-3(5)4(2)6/h5-6H2,1-2H3;1-2H3
InChIKeyYWAJZDJOQCEKIL-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.70
Rot. Bonds3

About butane-2,3-dione;5-oxohex-2-ynyl acetate

butane-2,3-dione;5-oxohex-2-ynyl acetate (PubChem CID 5314359) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is butane-2,3-dione;5-oxohex-2-ynyl acetate.

Molecular Properties

Compound Namebutane-2,3-dione;5-oxohex-2-ynyl acetate
PubChem CID5314359
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namebutane-2,3-dione;5-oxohex-2-ynyl acetate
SMILESCC(=O)C(C)=O.CC(=O)CC#CCOC(C)=O
InChIInChI=1S/C8H10O3.C4H6O2/c1-7(9)5-3-4-6-11-8(2)10;1-3(5)4(2)6/h5-6H2,1-2H3;1-2H3
InChIKeyYWAJZDJOQCEKIL-UHFFFAOYSA-N
XLogP0.70
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-acetyloxyocta-2,6-diynyl acetate
CID 12635233
pent-2-ynyl acetate
CID 11062392
5-acetyloxypent-3-ynyl acetate
CID 58361952
[(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate
CID 100932596
prop-2-ynyl acetate
CID 101079609
6-acetyloxyhex-4-yne-1-sulfonic acid
CID 5114331
5-fluoropent-4-yn-2-one
CID 87653919
3-(1-hydroxycyclopentyl)prop-2-ynyl acetate
CID 102086962
5-trimethylsilylhept-6-en-2-ynyl acetate
CID 10864132
3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate
CID 101160732
4-imidazolidin-1-ylbut-2-ynyl acetate
CID 68961381
methyl 5-acetyloxy-2,2-diethylpent-3-ynoate
CID 16638759

Frequently Asked Questions

What is the IUPAC name of butane-2,3-dione;5-oxohex-2-ynyl acetate?
The IUPAC name of butane-2,3-dione;5-oxohex-2-ynyl acetate (CID 5314359) is butane-2,3-dione;5-oxohex-2-ynyl acetate.
What is the SMILES notation for butane-2,3-dione;5-oxohex-2-ynyl acetate?
The canonical SMILES for butane-2,3-dione;5-oxohex-2-ynyl acetate is CC(=O)C(C)=O.CC(=O)CC#CCOC(C)=O.
What is the InChIKey of butane-2,3-dione;5-oxohex-2-ynyl acetate?
The InChIKey is YWAJZDJOQCEKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.C4H6O2/c1-7(9)5-3-4-6-11-8(2)10;1-3(5)4(2)6/h5-6H2,1-2H3;1-2H3.
What are the key properties of butane-2,3-dione;5-oxohex-2-ynyl acetate?
butane-2,3-dione;5-oxohex-2-ynyl acetate has a molecular weight of 240.25 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;5-oxohex-2-ynyl acetate is sourced from PubChem (CID 5314359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).