6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate

C16H26O2 — CID 102201171

IUPAC6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate
SMILESC=CC(CCC#CCOC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C16H26O2/c1-7-14(13(2)3)11-9-8-10-12-18-15(17)16(4,5)6/h7,13-14H,1,9,11-12H2,2-6H3
InChIKeySQIZNGXEMWIMSX-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.82
Rot. Bonds5

About 6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate

6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate (PubChem CID 102201171) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate
PubChem CID102201171
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate
SMILESC=CC(CCC#CCOC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C16H26O2/c1-7-14(13(2)3)11-9-8-10-12-18-15(17)16(4,5)6/h7,13-14H,1,9,11-12H2,2-6H3
InChIKeySQIZNGXEMWIMSX-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.82
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'}

Analyze 6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate?
The IUPAC name of 6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate (CID 102201171) is 6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate.
What is the SMILES notation for 6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate?
The canonical SMILES for 6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate is C=CC(CCC#CCOC(=O)C(C)(C)C)C(C)C.
What is the InChIKey of 6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate?
The InChIKey is SQIZNGXEMWIMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-7-14(13(2)3)11-9-8-10-12-18-15(17)16(4,5)6/h7,13-14H,1,9,11-12H2,2-6H3.
What are the key properties of 6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate?
6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate has a molecular weight of 250.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yloct-7-en-2-ynyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102201171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).