prop-2-ynyl 3,7-dimethyloct-6-enoate

C13H20O2 — CID 100949284

IUPACprop-2-ynyl 3,7-dimethyloct-6-enoate
SMILESC#CCOC(=O)CC(C)CCC=C(C)C
InChIInChI=1S/C13H20O2/c1-5-9-15-13(14)10-12(4)8-6-7-11(2)3/h1,7,12H,6,8-10H2,2-4H3
InChIKeyKQOQUWZWKFACOS-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.94
Rot. Bonds6

About prop-2-ynyl 3,7-dimethyloct-6-enoate

prop-2-ynyl 3,7-dimethyloct-6-enoate (PubChem CID 100949284) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is prop-2-ynyl 3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Nameprop-2-ynyl 3,7-dimethyloct-6-enoate
PubChem CID100949284
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameprop-2-ynyl 3,7-dimethyloct-6-enoate
SMILESC#CCOC(=O)CC(C)CCC=C(C)C
InChIInChI=1S/C13H20O2/c1-5-9-15-13(14)10-12(4)8-6-7-11(2)3/h1,7,12H,6,8-10H2,2-4H3
InChIKeyKQOQUWZWKFACOS-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3,7-dimethyloct-6-enoate?
The IUPAC name of prop-2-ynyl 3,7-dimethyloct-6-enoate (CID 100949284) is prop-2-ynyl 3,7-dimethyloct-6-enoate.
What is the SMILES notation for prop-2-ynyl 3,7-dimethyloct-6-enoate?
The canonical SMILES for prop-2-ynyl 3,7-dimethyloct-6-enoate is C#CCOC(=O)CC(C)CCC=C(C)C.
What is the InChIKey of prop-2-ynyl 3,7-dimethyloct-6-enoate?
The InChIKey is KQOQUWZWKFACOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-9-15-13(14)10-12(4)8-6-7-11(2)3/h1,7,12H,6,8-10H2,2-4H3.
What are the key properties of prop-2-ynyl 3,7-dimethyloct-6-enoate?
prop-2-ynyl 3,7-dimethyloct-6-enoate has a molecular weight of 208.30 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3,7-dimethyloct-6-enoate is sourced from PubChem (CID 100949284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).