(7-methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate

C17H28O2 — CID 139260758

IUPAC(7-methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate
SMILESC=C(C)CC(CC#CCOC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C17H28O2/c1-13(2)12-15(14(3)4)10-8-9-11-19-16(18)17(5,6)7/h14-15H,1,10-12H2,2-7H3
InChIKeyQSGYBUADFWHSHL-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.21
Rot. Bonds5

About (7-methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate

(7-methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate (PubChem CID 139260758) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (7-methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(7-methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate
PubChem CID139260758
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(7-methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate
SMILESC=C(C)CC(CC#CCOC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C17H28O2/c1-13(2)12-15(14(3)4)10-8-9-11-19-16(18)17(5,6)7/h14-15H,1,10-12H2,2-7H3
InChIKeyQSGYBUADFWHSHL-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.21
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 (7-methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate?
The IUPAC name of (7-methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate (CID 139260758) is (7-methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (7-methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate?
The canonical SMILES for (7-methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate is C=C(C)CC(CC#CCOC(=O)C(C)(C)C)C(C)C.
What is the InChIKey of (7-methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate?
The InChIKey is QSGYBUADFWHSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-13(2)12-15(14(3)4)10-8-9-11-19-16(18)17(5,6)7/h14-15H,1,10-12H2,2-7H3.
What are the key properties of (7-methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate?
(7-methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate has a molecular weight of 264.41 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-propan-2-yloct-7-en-2-ynyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 139260758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).