methyl 5,5-dimethylhex-2-ynoate

C9H14O2 — CID 64534957

IUPACmethyl 5,5-dimethylhex-2-ynoate
SMILESCOC(=O)C#CCC(C)(C)C
InChIInChI=1S/C9H14O2/c1-9(2,3)7-5-6-8(10)11-4/h7H2,1-4H3
InChIKeyHIDACKOYEPYLFY-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.60
Rot. Bonds

About methyl 5,5-dimethylhex-2-ynoate

methyl 5,5-dimethylhex-2-ynoate (PubChem CID 64534957) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl 5,5-dimethylhex-2-ynoate.

Molecular Properties

Compound Namemethyl 5,5-dimethylhex-2-ynoate
PubChem CID64534957
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl 5,5-dimethylhex-2-ynoate
SMILESCOC(=O)C#CCC(C)(C)C
InChIInChI=1S/C9H14O2/c1-9(2,3)7-5-6-8(10)11-4/h7H2,1-4H3
InChIKeyHIDACKOYEPYLFY-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl nona-2,7-diynedioate
CID 11858703
methyl 4-[4-(4-methoxy-4-oxobut-2-ynoxy)but-2-ynoxy]but-2-ynoate
CID 10967834
zinc methyl 6-iodohex-2-ynoate
CID 18347959
trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate
CID 101012124
methyl 5,5-dimethyl-4-oxohex-2-ynoate
CID 12951414
methyl octa-2,7-diynoate
CID 11412468
methyl 7-oxooct-2-ynoate
CID 10352074
methyl 4-ethyl-4-hydroxyhex-2-ynoate
CID 131861098
methyl undeca-2,10-diynoate
CID 125474899
N,5,5-trimethylhex-2-yn-1-amine
CID 117265188
lithium 3-methoxy-3-oxoprop-1-yne-1-thiolate
CID 134975937
ethyl 5,5,5-trifluoropent-2-ynoate
CID 130116152

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethylhex-2-ynoate?
The IUPAC name of methyl 5,5-dimethylhex-2-ynoate (CID 64534957) is methyl 5,5-dimethylhex-2-ynoate.
What is the SMILES notation for methyl 5,5-dimethylhex-2-ynoate?
The canonical SMILES for methyl 5,5-dimethylhex-2-ynoate is COC(=O)C#CCC(C)(C)C.
What is the InChIKey of methyl 5,5-dimethylhex-2-ynoate?
The InChIKey is HIDACKOYEPYLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2,3)7-5-6-8(10)11-4/h7H2,1-4H3.
What are the key properties of methyl 5,5-dimethylhex-2-ynoate?
methyl 5,5-dimethylhex-2-ynoate has a molecular weight of 154.21 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethylhex-2-ynoate is sourced from PubChem (CID 64534957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).