methyl 2,2-dimethylhex-5-ynoate

C9H14O2 — CID 122240223

IUPACmethyl 2,2-dimethylhex-5-ynoate
SMILESC#CCCC(C)(C)C(=O)OC
InChIInChI=1S/C9H14O2/c1-5-6-7-9(2,3)8(10)11-4/h1H,6-7H2,2-4H3
InChIKeyRABWYUXEQNFGGV-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.60
Rot. Bonds3

About methyl 2,2-dimethylhex-5-ynoate

methyl 2,2-dimethylhex-5-ynoate (PubChem CID 122240223) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl 2,2-dimethylhex-5-ynoate.

Molecular Properties

Compound Namemethyl 2,2-dimethylhex-5-ynoate
PubChem CID122240223
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl 2,2-dimethylhex-5-ynoate
SMILESC#CCCC(C)(C)C(=O)OC
InChIInChI=1S/C9H14O2/c1-5-6-7-9(2,3)8(10)11-4/h1H,6-7H2,2-4H3
InChIKeyRABWYUXEQNFGGV-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate
CID 102299221
azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide
CID 173206443
methyl 5-methoxy-2,2-dimethylpentanoate
CID 89066099
6,6-dimethyldec-9-yn-5-one
CID 86247441
methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate
CID 88550304
dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate
CID 102072642
dimethyl 2,2-dimethylhexanedioate
CID 28400
methane;methyl 2,2-dimethylbutanoate
CID 161256043
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
methyl 4-methoxy-2-methyl-2-(prop-2-ynylamino)butanoate
CID 62366335
2-methylhex-5-yn-2-ol
CID 10996988
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethylhex-5-ynoate?
The IUPAC name of methyl 2,2-dimethylhex-5-ynoate (CID 122240223) is methyl 2,2-dimethylhex-5-ynoate.
What is the SMILES notation for methyl 2,2-dimethylhex-5-ynoate?
The canonical SMILES for methyl 2,2-dimethylhex-5-ynoate is C#CCCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2-dimethylhex-5-ynoate?
The InChIKey is RABWYUXEQNFGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-6-7-9(2,3)8(10)11-4/h1H,6-7H2,2-4H3.
What are the key properties of methyl 2,2-dimethylhex-5-ynoate?
methyl 2,2-dimethylhex-5-ynoate has a molecular weight of 154.21 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethylhex-5-ynoate is sourced from PubChem (CID 122240223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).