methyl 5,5-dimethyl-4-oxohex-2-ynoate

C9H12O3 — CID 12951414

IUPACmethyl 5,5-dimethyl-4-oxohex-2-ynoate
SMILESCOC(=O)C#CC(=O)C(C)(C)C
InChIInChI=1S/C9H12O3/c1-9(2,3)7(10)5-6-8(11)12-4/h1-4H3
InChIKeySKGRTIWSOCERLO-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.78
Rot. Bonds

About methyl 5,5-dimethyl-4-oxohex-2-ynoate

methyl 5,5-dimethyl-4-oxohex-2-ynoate (PubChem CID 12951414) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 5,5-dimethyl-4-oxohex-2-ynoate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-4-oxohex-2-ynoate
PubChem CID12951414
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 5,5-dimethyl-4-oxohex-2-ynoate
SMILESCOC(=O)C#CC(=O)C(C)(C)C
InChIInChI=1S/C9H12O3/c1-9(2,3)7(10)5-6-8(11)12-4/h1-4H3
InChIKeySKGRTIWSOCERLO-UHFFFAOYSA-N
XLogP0.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5,5-dimethyl-4-oxohex-2-ynoate
CID 71445796
methyl 5,5-dimethylhex-2-ynoate
CID 64534957
methyl 4-(trifluoromethyl)pent-4-en-2-ynoate
CID 166449226
dimethyl nona-2,7-diynedioate
CID 11858703
methyl 4-methoxyhex-4-en-2-ynoate
CID 76579433
lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate
CID 134975937
methyl 4-ethyl-4-hydroxyhex-2-ynoate
CID 131861098
6-hydroxy-2,2-dimethylhex-4-yn-3-one
CID 118328438
4,4-dimethyl-1-trimethylsilylpent-1-yn-3-one
CID 12529654
methyl 3-cyanoprop-2-ynoate
CID 18936148
ditert-butyl but-2-ynedioate
CID 545317
methyl 3-(2-methylcyclopropyl)prop-2-ynoate
CID 64534567

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-4-oxohex-2-ynoate?
The IUPAC name of methyl 5,5-dimethyl-4-oxohex-2-ynoate (CID 12951414) is methyl 5,5-dimethyl-4-oxohex-2-ynoate.
What is the SMILES notation for methyl 5,5-dimethyl-4-oxohex-2-ynoate?
The canonical SMILES for methyl 5,5-dimethyl-4-oxohex-2-ynoate is COC(=O)C#CC(=O)C(C)(C)C.
What is the InChIKey of methyl 5,5-dimethyl-4-oxohex-2-ynoate?
The InChIKey is SKGRTIWSOCERLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(2,3)7(10)5-6-8(11)12-4/h1-4H3.
What are the key properties of methyl 5,5-dimethyl-4-oxohex-2-ynoate?
methyl 5,5-dimethyl-4-oxohex-2-ynoate has a molecular weight of 168.19 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-4-oxohex-2-ynoate is sourced from PubChem (CID 12951414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).