prop-2-ynyl 4,6-dimethylheptanoate

C12H20O2 — CID 164668615

IUPACprop-2-ynyl 4,6-dimethylheptanoate
SMILESC#CCOC(=O)CCC(C)CC(C)C
InChIInChI=1S/C12H20O2/c1-5-8-14-12(13)7-6-11(4)9-10(2)3/h1,10-11H,6-9H2,2-4H3
InChIKeyIIJNBXDZJUYTQG-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.63
Rot. Bonds6

About prop-2-ynyl 4,6-dimethylheptanoate

prop-2-ynyl 4,6-dimethylheptanoate (PubChem CID 164668615) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is prop-2-ynyl 4,6-dimethylheptanoate.

Molecular Properties

Compound Nameprop-2-ynyl 4,6-dimethylheptanoate
PubChem CID164668615
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameprop-2-ynyl 4,6-dimethylheptanoate
SMILESC#CCOC(=O)CCC(C)CC(C)C
InChIInChI=1S/C12H20O2/c1-5-8-14-12(13)7-6-11(4)9-10(2)3/h1,10-11H,6-9H2,2-4H3
InChIKeyIIJNBXDZJUYTQG-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.63
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

5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate
CID 88549376
propan-2-yl 4,6-dimethylheptanoate
CID 134189436
bis(prop-2-ynyl) 2-dimethylphosphoryloxypentanedioate
CID 88551000
1-O-propyl 4-O-prop-2-ynyl butanedioate
CID 88550128
prop-2-ynyl 4-cyanobutanoate
CID 88550712
bis(prop-2-ynyl) 2-hydroxybutanedioate
CID 13348843
2,3-dihydroxypropyl 6,8-dimethylnonanoate
CID 123238077
4-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl butanedioate
CID 88616799
methyl 4-amino-6-methylheptanoate;hydrochloride
CID 87306139
prop-2-ynyl 3-(4-hydroxyphenyl)propanoate
CID 137320597
prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate
CID 87164719
prop-2-ynyl 2-ethoxyacetate
CID 14897387

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4,6-dimethylheptanoate?
The IUPAC name of prop-2-ynyl 4,6-dimethylheptanoate (CID 164668615) is prop-2-ynyl 4,6-dimethylheptanoate.
What is the SMILES notation for prop-2-ynyl 4,6-dimethylheptanoate?
The canonical SMILES for prop-2-ynyl 4,6-dimethylheptanoate is C#CCOC(=O)CCC(C)CC(C)C.
What is the InChIKey of prop-2-ynyl 4,6-dimethylheptanoate?
The InChIKey is IIJNBXDZJUYTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-8-14-12(13)7-6-11(4)9-10(2)3/h1,10-11H,6-9H2,2-4H3.
What are the key properties of prop-2-ynyl 4,6-dimethylheptanoate?
prop-2-ynyl 4,6-dimethylheptanoate has a molecular weight of 196.29 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4,6-dimethylheptanoate is sourced from PubChem (CID 164668615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).